benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H30N6O6S3 — CID 13456897

About benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13456897) has the molecular formula C35H30N6O6S3 and a molecular weight of 726.86 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13456897
• Molecular Formula: C35H30N6O6S3
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.14
• IUPAC Name: benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CS/C=C\c3cccnc3)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C35H30N6O6S3/c1-46-40-27(26-20-50-35(38-26)37-21-42)31(43)39-28-32(44)41-29(25(19-49-33(28)41)18-48-16-14-22-9-8-15-36-17-22)34(45)47-30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,20-21,28,30,33H,18-19H2,1H3,(H,39,43)(H,37,38,42)/b16-14-,40-27-/t28?,33-/m1/s1
• InChIKey: UQEDQSIJUUQGCO-ZUDFBLJXSA-N
• XLogP: 4.85
• TPSA: 152.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
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 benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13456897) is benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CS/C=C\c3cccnc3)CS[C@H]12)c1csc(NC=O)n1.

What is the InChIKey of benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UQEDQSIJUUQGCO-ZUDFBLJXSA-N. The full InChI is InChI=1S/C35H30N6O6S3/c1-46-40-27(26-20-50-35(38-26)37-21-42)31(43)39-28-32(44)41-29(25(19-49-33(28)41)18-48-16-14-22-9-8-15-36-17-22)34(45)47-30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,20-21,28,30,33H,18-19H2,1H3,(H,39,43)(H,37,38,42)/b16-14-,40-27-/t28?,33-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 726.86 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13456897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).