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

C23H20ClN3O4S2 — CID 121044724

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

4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121044724) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121044724
• Molecular Formula: C23H20ClN3O4S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.06
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc1)n2C
• InChI: InChI=1S/C23H20ClN3O4S2/c1-3-31-18-10-13-20-21(14-18)32-23(27(20)2)25-22(28)15-4-8-17(9-5-15)26-33(29,30)19-11-6-16(24)7-12-19/h4-14,26H,3H2,1-2H3/b25-23-
• InChIKey: RQGZBWHLFKPDRR-BZZOAKBMSA-N
• XLogP: 4.83
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121044724) is 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc1)n2C.

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

The InChIKey is RQGZBWHLFKPDRR-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-3-31-18-10-13-20-21(14-18)32-23(27(20)2)25-22(28)15-4-8-17(9-5-15)26-33(29,30)19-11-6-16(24)7-12-19/h4-14,26H,3H2,1-2H3/b25-23-.

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

4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 502.02 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121044724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).