benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H23N7O4S4 — CID 67687117

About benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67687117) has the molecular formula C27H23N7O4S4 and a molecular weight of 637.79 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67687117
• Molecular Formula: C27H23N7O4S4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.07
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4ncn[nH]4)CS[C@@H]23)s1
• InChI: InChI=1S/C27H23N7O4S4/c1-15-31-33-27(41-15)40-13-19(35)30-20-23(36)34-21(18(12-39-24(20)34)42-26-28-14-29-32-26)25(37)38-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,20,22,24H,12-13H2,1H3,(H,30,35)(H,28,29,32)/t20-,24+/m1/s1
• InChIKey: SIIJACACXVPLHL-YKSBVNFPSA-N
• XLogP: 3.79
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67687117) is benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nnc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4ncn[nH]4)CS[C@@H]23)s1.

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

The InChIKey is SIIJACACXVPLHL-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H23N7O4S4/c1-15-31-33-27(41-15)40-13-19(35)30-20-23(36)34-21(18(12-39-24(20)34)42-26-28-14-29-32-26)25(37)38-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,20,22,24H,12-13H2,1H3,(H,30,35)(H,28,29,32)/t20-,24+/m1/s1.

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

benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 637.79 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67687117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).