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

C30H25Br2N5O8S2 — CID 173395371

About (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173395371) has the molecular formula C30H25Br2N5O8S2 and a molecular weight of 807.50 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-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173395371
• Molecular Formula: C30H25Br2N5O8S2
• Molecular Weight: 807.50 g/mol
• Exact Mass: 804.95
• IUPAC Name: (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=CNc1nc(C(=NOCC(=O)OC(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3CC(C=C(Br)Br)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C30H25Br2N5O8S2/c31-20(32)11-30(28(42)43)14-37-26(41)23(27(37)47-15-30)35-25(40)22(19-13-46-29(34-19)33-16-38)36-44-12-21(39)45-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-11,13,16,23-24,27H,12,14-15H2,(H,35,40)(H,42,43)(H,33,34,38)/t23?,27-,30?/m1/s1
• InChIKey: ZYWMMWFJYQRNDS-DLPZQXBVSA-N
• XLogP: 3.87
• TPSA: 176.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173395371) is (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=CNc1nc(C(=NOCC(=O)OC(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3CC(C=C(Br)Br)(C(=O)O)CS[C@H]23)cs1.

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

The InChIKey is ZYWMMWFJYQRNDS-DLPZQXBVSA-N. The full InChI is InChI=1S/C30H25Br2N5O8S2/c31-20(32)11-30(28(42)43)14-37-26(41)23(27(37)47-15-30)35-25(40)22(19-13-46-29(34-19)33-16-38)36-44-12-21(39)45-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-11,13,16,23-24,27H,12,14-15H2,(H,35,40)(H,42,43)(H,33,34,38)/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-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 807.50 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-(2,2-dibromoethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173395371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).