3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide

C19H19ClN2O4S2 — CID 40951686

About 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 40951686) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
• PubChem CID: 40951686
• Molecular Formula: C19H19ClN2O4S2
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.05
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)n2C
• InChI: InChI=1S/C19H19ClN2O4S2/c1-3-26-14-6-9-16-17(12-14)27-19(22(16)2)21-18(23)10-11-28(24,25)15-7-4-13(20)5-8-15/h4-9,12H,3,10-11H2,1-2H3/b21-19-
• InChIKey: UOSIEUBZTVYEFA-VZCXRCSSSA-N
• XLogP: 3.58
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide (CID 40951686) is 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)n2C.

What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

The InChIKey is UOSIEUBZTVYEFA-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-3-26-14-6-9-16-17(12-14)27-19(22(16)2)21-18(23)10-11-28(24,25)15-7-4-13(20)5-8-15/h4-9,12H,3,10-11H2,1-2H3/b21-19-.

What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 438.96 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 40951686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).