benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H27N5O6S2 — CID 54160970

About benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 (6S)-3-ethenyl-7-[[2-ethoxyimino-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 54160970) has the molecular formula C30H27N5O6S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 (6S)-3-ethenyl-7-[[2-ethoxyimino-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: 54160970
• Molecular Formula: C30H27N5O6S2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.14
• IUPAC Name: benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC)c3csc(NC=O)n3)[C@@H]2SC1
• InChI: InChI=1S/C30H27N5O6S2/c1-3-18-15-42-28-23(33-26(37)22(34-40-4-2)21-16-43-30(32-21)31-17-36)27(38)35(28)24(18)29(39)41-25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h3,5-14,16-17,23,25,28H,1,4,15H2,2H3,(H,33,37)(H,31,32,36)/t23?,28-/m0/s1
• InChIKey: OOJHTKKRFXDAQR-WOKNPCPGSA-N
• XLogP: 3.62
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 (6S)-3-ethenyl-7-[[2-ethoxyimino-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 54160970) is benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 (6S)-3-ethenyl-7-[[2-ethoxyimino-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 (6S)-3-ethenyl-7-[[2-ethoxyimino-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 C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC)c3csc(NC=O)n3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 OOJHTKKRFXDAQR-WOKNPCPGSA-N. The full InChI is InChI=1S/C30H27N5O6S2/c1-3-18-15-42-28-23(33-26(37)22(34-40-4-2)21-16-43-30(32-21)31-17-36)27(38)35(28)24(18)29(39)41-25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h3,5-14,16-17,23,25,28H,1,4,15H2,2H3,(H,33,37)(H,31,32,36)/t23?,28-/m0/s1.

What are the key properties of benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 (6S)-3-ethenyl-7-[[2-ethoxyimino-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 617.71 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-ethenyl-7-[[2-ethoxyimino-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 54160970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).