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

C28H25N5O7S2 — CID 88626082

About benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-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]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88626082) has the molecular formula C28H25N5O7S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-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]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88626082
• Molecular Formula: C28H25N5O7S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.12
• IUPAC Name: benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-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(CO)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C28H25N5O7S2/c1-39-32-20(19-14-42-28(30-19)29-15-35)24(36)31-21-25(37)33-22(18(12-34)13-41-26(21)33)27(38)40-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14-15,21,23,26,34H,12-13H2,1H3,(H,31,36)(H,29,30,35)/b32-20-/t21?,26-/m1/s1
• InChIKey: WURDVYDZMWCUJU-MRJXIXLFSA-N
• XLogP: 2.04
• TPSA: 159.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	2.04
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 benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-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]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88626082) is benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-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]-3-(hydroxymethyl)-8-oxo-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]-3-(hydroxymethyl)-8-oxo-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(CO)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]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WURDVYDZMWCUJU-MRJXIXLFSA-N. The full InChI is InChI=1S/C28H25N5O7S2/c1-39-32-20(19-14-42-28(30-19)29-15-35)24(36)31-21-25(37)33-22(18(12-34)13-41-26(21)33)27(38)40-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14-15,21,23,26,34H,12-13H2,1H3,(H,31,36)(H,29,30,35)/b32-20-/t21?,26-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-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]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 607.67 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88626082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).