CES

2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

Created:	1999-10-06
Last modified:	2024-09-27

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2 entries where CES is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	5

2D diagram of CES

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Chemical Component Summary
Name	2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Synonyms	CEFUROXIME (INHIBITION FORM)
Systematic Name (OpenEye OEToolkits)	(2R)-2-[(1R)-1-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula	C₁₅ H₁₇ N₃ O₇ S
Molecular Weight	383.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)/C(=N\OC)c1occc1)C2SCC(=C(N2)C(=O)O)C
SMILES	CACTVS	3.341	CON=C(C(=O)N[CH]([CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2occc2
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(NC(SC1)C(C(=O)O)NC(=O)C(=NOC)c2ccco2)C(=O)O
Canonical SMILES	CACTVS	3.341	CO\N=C(C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)\c2occc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c2ccco2)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H17N3O7S/c1-7-6-26-13(17-9(7)14(20)21)11(15(22)23)16-12(19)10(18-24-2)8-4-3-5-25-8/h3-5,11,13,17H,6H2,1-2H3,(H,16,19)(H,20,21)(H,22,23)/b18-10-/t11-,13+/m0/s1
InChIKey	InChI	1.03	XTOFBDKWRLNHGR-LHLQUDMSSA-N

Related Resource References

Resource Name	Reference
PubChem	137349084

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