3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide

C19H19ClN2O3S2 — CID 40951695

About 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 40951695) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
• PubChem CID: 40951695
• Molecular Formula: C19H19ClN2O3S2
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.05
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
• SMILES: Cc1cc(C)c2s/c(=N\C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1
• InChI: InChI=1S/C19H19ClN2O3S2/c1-12-10-13(2)18-16(11-12)22(3)19(26-18)21-17(23)8-9-27(24,25)15-6-4-14(20)5-7-15/h4-7,10-11H,8-9H2,1-3H3/b21-19-
• InChIKey: WPEYHQQKHPPTPV-VZCXRCSSSA-N
• XLogP: 3.80
• TPSA: 68.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide (CID 40951695) is 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide is Cc1cc(C)c2s/c(=N\C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1.

What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?

The InChIKey is WPEYHQQKHPPTPV-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-12-10-13(2)18-16(11-12)22(3)19(26-18)21-17(23)8-9-27(24,25)15-6-4-14(20)5-7-15/h4-7,10-11H,8-9H2,1-3H3/b21-19-.

What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?

3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 422.96 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 40951695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).