benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

C36H34IN7O7S2 — CID 131716598

About benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (PubChem CID 131716598) has the molecular formula C36H34IN7O7S2 and a molecular weight of 867.75 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• PubChem CID: 131716598
• Molecular Formula: C36H34IN7O7S2
• Molecular Weight: 867.75 g/mol
• Exact Mass: 867.10
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• SMILES: C[n+]1cccn1CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC3C=CCC3)c3csc(NC=O)n3)[C@H]2S(=O)C1.[I-]
• InChI: InChI=1S/C36H33N7O7S2.HI/c1-41-17-10-18-42(41)19-25-21-52(48)34-29(39-32(45)28(40-50-26-15-8-9-16-26)27-20-51-36(38-27)37-22-44)33(46)43(34)30(25)35(47)49-31(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2-8,10-15,17-18,20,22,26,29,31,34H,9,16,19,21H2,1H3,(H-,37,38,39,44,45);1H/t26?,29-,34-,52?;/m1./s1
• InChIKey: ATRUZWRVGVNPRA-NTCNBCOJSA-N
• XLogP: -0.52
• TPSA: 165.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.75
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	2
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (CID 131716598) is benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is C[n+]1cccn1CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC3C=CCC3)c3csc(NC=O)n3)[C@H]2S(=O)C1.[I-].

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The InChIKey is ATRUZWRVGVNPRA-NTCNBCOJSA-N. The full InChI is InChI=1S/C36H33N7O7S2.HI/c1-41-17-10-18-42(41)19-25-21-52(48)34-29(39-32(45)28(40-50-26-15-8-9-16-26)27-20-51-36(38-27)37-22-44)33(46)43(34)30(25)35(47)49-31(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2-8,10-15,17-18,20,22,26,29,31,34H,9,16,19,21H2,1H3,(H-,37,38,39,44,45);1H/t26?,29-,34-,52?;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide has a molecular weight of 867.75 g/mol, XLogP of -0.52, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is sourced from PubChem (CID 131716598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).