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

C30H29N11O6S3 — CID 57239755

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

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57239755) has the molecular formula C30H29N11O6S3 and a molecular weight of 735.83 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57239755
• Molecular Formula: C30H29N11O6S3
• Molecular Weight: 735.83 g/mol
• Exact Mass: 735.15
• IUPAC Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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(NC(=O)C(=NOCC(=O)NN)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C30H29N11O6S3/c1-40-30(36-38-39-40)50-14-18-13-48-27-22(34-25(43)21(19-15-49-29(31)33-19)37-46-12-20(42)35-32)26(44)41(27)23(18)28(45)47-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,22,24,27H,12-14,32H2,1H3,(H2,31,33)(H,34,43)(H,35,42)/t22?,27-/m0/s1
• InChIKey: QENLIYVDQPPGKG-ZUILJJEPSA-N
• XLogP: 0.74
• TPSA: 234.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.83
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57239755) is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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(NC(=O)C(=NOCC(=O)NN)c3csc(N)n3)[C@@H]2SC1.

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

The InChIKey is QENLIYVDQPPGKG-ZUILJJEPSA-N. The full InChI is InChI=1S/C30H29N11O6S3/c1-40-30(36-38-39-40)50-14-18-13-48-27-22(34-25(43)21(19-15-49-29(31)33-19)37-46-12-20(42)35-32)26(44)41(27)23(18)28(45)47-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,22,24,27H,12-14,32H2,1H3,(H2,31,33)(H,34,43)(H,35,42)/t22?,27-/m0/s1.

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

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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 735.83 g/mol, XLogP of 0.74, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydrazinyl-2-oxoethoxy)iminoacetyl]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 57239755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).