Chemical identity

2,2-Dimethyl-5-(5-methyl-3-phenylisoxazol-4-yl)-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic acid

CAS 37699-31-3 · C19H19N3O5S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-02132
PubChem CID139025596
Name2,2-Dimethyl-5-(5-methyl-3-phenylisoxazol-4-yl)-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic acid
CAS RN37699-31-3
Molecular formulaC19H19N3O5S
Molecular weight401.44 g/mol
IUPAC name2,2-Dimethyl-5-(5-methyl-3-phenylisoxazol-4-yl)-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic acid
InChIKeyMCEYCKCJMUZEIQ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 139025596
2D structure: 2,2-Dimethyl-5-(5-methyl-3-phenylisoxazol-4-yl)-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic acid, CAS 37699-31-3
Structure of 2,2-Dimethyl-5-(5-methyl-3-phenylisoxazol-4-yl)-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic acid (CAS 37699-31-3). LazyChem record. Source identity: PubChem CID 139025596. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC19H19N3O5S
InChIKeyMCEYCKCJMUZEIQ-UHFFFAOYSA-N
Ring count4
Defined stereocentres0
Unassigned stereocentres3
SMILESCC1=C(C(=NO1)C2=CC=CC=C2)C3=NC(C4N3C(C(S4)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15-20-13(17(23)24)16-22(15)14(18(25)26)19(2,3)28-16/h4-8,13-14,16H,1-3H3,(H,23,24)(H,25,26)

03Stereochemistry

The published structure contains 0 defined and 3 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres32D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 37699-31-3 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 37699-31-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Oxacillin

View API and impurity family

Other names

  • Oxacillin penillic acid
  • UNII-M5KYU7EMS2
  • Imidazo(5,1-b)thiazole-3,7-dicarboxylic acid, 2,3,7,7a-tetrahydro-2,2-dimethyl-5-(5-methyl-3-phenyl-4-isoxazolyl)-
  • Oxacillin Impurity N1
  • Oxacillin Sodium Impurity 18

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources