benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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

C31H27N9O5S3 — CID 154477419

About benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 154477419) has the molecular formula C31H27N9O5S3 and a molecular weight of 701.82 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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: 154477419
• Molecular Formula: C31H27N9O5S3
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.13
• IUPAC Name: benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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: C=S1C=C(C(C#N)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CS[C@H]23)N=C1NC=O
• InChI: InChI=1S/C31H27N9O5S3/c1-39-31(36-37-38-39)47-15-20-14-46-28-23(35-26(42)21(13-32)22-16-48(2)30(34-22)33-17-41)27(43)40(28)24(20)29(44)45-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,21,23,25,28H,2,14-15H2,1H3,(H,35,42)(H,33,34,41)/t21?,23?,28-,48?/m1/s1
• InChIKey: GOGDFRNYCIQYNQ-BLKIQHPFSA-N
• XLogP: 2.09
• TPSA: 184.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 154477419) is benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 C=S1C=C(C(C#N)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CS[C@H]23)N=C1NC=O.

What is the InChIKey of benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 GOGDFRNYCIQYNQ-BLKIQHPFSA-N. The full InChI is InChI=1S/C31H27N9O5S3/c1-39-31(36-37-38-39)47-15-20-14-46-28-23(35-26(42)21(13-32)22-16-48(2)30(34-22)33-17-41)27(43)40(28)24(20)29(44)45-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,21,23,25,28H,2,14-15H2,1H3,(H,35,42)(H,33,34,41)/t21?,23?,28-,48?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 701.82 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[2-cyano-2-(2-formamido-1-methylidene-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 154477419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).