benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H24ClF2N5O6S2 — CID 139661798

About benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139661798) has the molecular formula C30H24ClF2N5O6S2 and a molecular weight of 688.13 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139661798
• Molecular Formula: C30H24ClF2N5O6S2
• Molecular Weight: 688.13 g/mol
• Exact Mass: 687.08
• IUPAC Name: benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNc1nc(/C(=N/OC(F)F)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(/C=C/CCl)CS[C@H]23)cs1
• InChI: InChI=1S/C30H24ClF2N5O6S2/c31-13-7-12-19-14-45-27-22(36-25(40)21(37-44-29(32)33)20-15-46-30(35-20)34-16-39)26(41)38(27)23(19)28(42)43-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,15-16,22,24,27,29H,13-14H2,(H,36,40)(H,34,35,39)/b12-7+,37-21-/t22-,27-/m1/s1
• InChIKey: NMQMKDLUPPATLE-VRRUWVKYSA-N
• XLogP: 4.44
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.13
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139661798) is benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNc1nc(/C(=N/OC(F)F)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(/C=C/CCl)CS[C@H]23)cs1.

What is the InChIKey of benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NMQMKDLUPPATLE-VRRUWVKYSA-N. The full InChI is InChI=1S/C30H24ClF2N5O6S2/c31-13-7-12-19-14-45-27-22(36-25(40)21(37-44-29(32)33)20-15-46-30(35-20)34-16-39)26(41)38(27)23(19)28(42)43-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,15-16,22,24,27,29H,13-14H2,(H,36,40)(H,34,35,39)/b12-7+,37-21-/t22-,27-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 688.13 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(E)-3-chloroprop-1-enyl]-7-[[(2Z)-2-(difluoromethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139661798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).