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

C18H15ClN4O3S4 — CID 100757150

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

3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100757150) has the molecular formula C18H15ClN4O3S4 and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100757150
• Molecular Formula: C18H15ClN4O3S4
• Molecular Weight: 499.06 g/mol
• Exact Mass: 497.97
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1
• InChI: InChI=1S/C18H15ClN4O3S4/c1-2-27-17-21-20-16(29-17)22-30(25,26)12-7-8-14-15(9-12)28-18(24)23(14)10-11-5-3-4-6-13(11)19/h3-9H,2,10H2,1H3,(H,20,22)
• InChIKey: NRFLLUYRAWXYIG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100757150) is 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1.

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

The InChIKey is NRFLLUYRAWXYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S4/c1-2-27-17-21-20-16(29-17)22-30(25,26)12-7-8-14-15(9-12)28-18(24)23(14)10-11-5-3-4-6-13(11)19/h3-9H,2,10H2,1H3,(H,20,22).

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

3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 499.06 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100757150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).