benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H27Cl3N4O3S3 — CID 18640704

About benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18640704) has the molecular formula C33H27Cl3N4O3S3 and a molecular weight of 730.16 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18640704
• Molecular Formula: C33H27Cl3N4O3S3
• Molecular Weight: 730.16 g/mol
• Exact Mass: 728.03
• IUPAC Name: benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](/N=C/C(Cl)(Cl)C(Cl)c4ccccc4)[C@@H]3SC2)s1
• InChI: InChI=1S/C33H27Cl3N4O3S3/c1-20-38-39-32(46-20)45-18-24-17-44-30-25(37-19-33(35,36)28(34)23-15-9-4-10-16-23)29(41)40(30)26(24)31(42)43-27(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,19,25,27-28,30H,17-18H2,1H3/b37-19+/t25-,28?,30+/m1/s1
• InChIKey: RCLIPNAZRPHGRU-MHYCGOFKSA-N
• XLogP: 8.03
• TPSA: 84.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.16
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18640704) is benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](/N=C/C(Cl)(Cl)C(Cl)c4ccccc4)[C@@H]3SC2)s1.

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

The InChIKey is RCLIPNAZRPHGRU-MHYCGOFKSA-N. The full InChI is InChI=1S/C33H27Cl3N4O3S3/c1-20-38-39-32(46-20)45-18-24-17-44-30-25(37-19-33(35,36)28(34)23-15-9-4-10-16-23)29(41)40(30)26(24)31(42)43-27(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,19,25,27-28,30H,17-18H2,1H3/b37-19+/t25-,28?,30+/m1/s1.

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

benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 730.16 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2,2,3-trichloro-3-phenylpropylidene)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18640704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).