N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C23H17ClN4O3S4 — CID 100757186

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100757186) has the molecular formula C23H17ClN4O3S4 and a molecular weight of 561.14 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100757186
• Molecular Formula: C23H17ClN4O3S4
• Molecular Weight: 561.14 g/mol
• Exact Mass: 559.99
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C23H17ClN4O3S4/c24-18-9-5-4-8-16(18)13-28-19-11-10-17(12-20(19)33-23(28)29)35(30,31)27-21-25-26-22(34-21)32-14-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,27)
• InChIKey: XCHZXEZOJHLRIA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.14
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100757186) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc2n1Cc1ccccc1Cl.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is XCHZXEZOJHLRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S4/c24-18-9-5-4-8-16(18)13-28-19-11-10-17(12-20(19)33-23(28)29)35(30,31)27-21-25-26-22(34-21)32-14-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,27).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 561.14 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100757186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).