(6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C30H29N5O8S3 — CID 173328053

About (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173328053) has the molecular formula C30H29N5O8S3 and a molecular weight of 683.79 g/mol. Its IUPAC name is (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173328053
• Molecular Formula: C30H29N5O8S3
• Molecular Weight: 683.79 g/mol
• Exact Mass: 683.12
• IUPAC Name: (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CSCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC=O)n3)C(=O)N2C1
• InChI: InChI=1S/C30H29N5O8S3/c1-44-15-30(28(40)41)14-35-26(39)23(27(35)46-16-30)33-25(38)22(20-13-45-29(32-20)31-17-36)34-42-12-21(37)43-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,17,23-24,27H,12,14-16H2,1H3,(H,33,38)(H,40,41)(H,31,32,36)/t23?,27-,30?/m1/s1
• InChIKey: CDCBXDRQZBWHSP-DLPZQXBVSA-N
• XLogP: 2.60
• TPSA: 176.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.79
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173328053) is (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CSCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC=O)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is CDCBXDRQZBWHSP-DLPZQXBVSA-N. The full InChI is InChI=1S/C30H29N5O8S3/c1-44-15-30(28(40)41)14-35-26(39)23(27(35)46-16-30)33-25(38)22(20-13-45-29(32-20)31-17-36)34-42-12-21(37)43-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,17,23-24,27H,12,14-16H2,1H3,(H,33,38)(H,40,41)(H,31,32,36)/t23?,27-,30?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 683.79 g/mol, XLogP of 2.60, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).