3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

C24H22ClN3O4S2 — CID 121042882

About 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121042882) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121042882
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)n2CC
• InChI: InChI=1S/C24H22ClN3O4S2/c1-3-28-21-13-10-19(32-4-2)15-22(21)33-24(28)26-23(29)16-6-5-7-18(14-16)27-34(30,31)20-11-8-17(25)9-12-20/h5-15,27H,3-4H2,1-2H3/b26-24-
• InChIKey: XJNSBOWAOZOFHC-LCUIJRPUSA-N
• XLogP: 5.32
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121042882) is 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)n2CC.

What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is XJNSBOWAOZOFHC-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-3-28-21-13-10-19(32-4-2)15-22(21)33-24(28)26-23(29)16-6-5-7-18(14-16)27-34(30,31)20-11-8-17(25)9-12-20/h5-15,27H,3-4H2,1-2H3/b26-24-.

What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 516.04 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121042882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).