benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H28N4O5S3 — CID 22802617

About benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22802617) has the molecular formula C32H28N4O5S3 and a molecular weight of 644.80 g/mol. Its IUPAC name is benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22802617
• Molecular Formula: C32H28N4O5S3
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.12
• IUPAC Name: benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(SCC2C=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3S2=O)s1
• InChI: InChI=1S/C32H28N4O5S3/c1-20-34-35-32(43-20)42-19-24-18-25(31(39)41-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23)36-29(38)27(30(36)44(24)40)33-26(37)17-21-11-5-2-6-12-21/h2-16,18,24,27-28,30H,17,19H2,1H3,(H,33,37)/t24?,27?,30-,44?/m0/s1
• InChIKey: PBVZUFWIJZIDJY-CRRIMOIESA-N
• XLogP: 4.18
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22802617) is benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(SCC2C=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3S2=O)s1.

What is the InChIKey of benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PBVZUFWIJZIDJY-CRRIMOIESA-N. The full InChI is InChI=1S/C32H28N4O5S3/c1-20-34-35-32(43-20)42-19-24-18-25(31(39)41-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23)36-29(38)27(30(36)44(24)40)33-26(37)17-21-11-5-2-6-12-21/h2-16,18,24,27-28,30H,17,19H2,1H3,(H,33,37)/t24?,27?,30-,44?/m0/s1.

What are the key properties of benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 644.80 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22802617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).