benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H28ClN9O5S3 — CID 88656426

About benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88656426) has the molecular formula C30H28ClN9O5S3 and a molecular weight of 726.27 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88656426
• Molecular Formula: C30H28ClN9O5S3
• Molecular Weight: 726.27 g/mol
• Exact Mass: 725.11
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(N)c3csc(NC(=O)CCl)n3)[C@@H]2SC1
• InChI: InChI=1S/C30H28ClN9O5S3/c1-39-30(36-37-38-39)48-14-18-13-46-27-22(35-25(42)21(32)19-15-47-29(33-19)34-20(41)12-31)26(43)40(27)23(18)28(44)45-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,21-22,24,27H,12-14,32H2,1H3,(H,35,42)(H,33,34,41)/t21?,22-,27+/m1/s1
• InChIKey: GLEXJFRJUZYJGT-HKSITDJSSA-N
• XLogP: 2.62
• TPSA: 187.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.27
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88656426) is benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(N)c3csc(NC(=O)CCl)n3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GLEXJFRJUZYJGT-HKSITDJSSA-N. The full InChI is InChI=1S/C30H28ClN9O5S3/c1-39-30(36-37-38-39)48-14-18-13-46-27-22(35-25(42)21(32)19-15-47-29(33-19)34-20(41)12-31)26(43)40(27)23(18)28(44)45-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,21-22,24,27H,12-14,32H2,1H3,(H,35,42)(H,33,34,41)/t21?,22-,27+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 726.27 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-amino-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88656426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).