3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

C24H22ClN3OS2 — CID 41004720

About 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41004720) has the molecular formula C24H22ClN3OS2 and a molecular weight of 468.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41004720
• Molecular Formula: C24H22ClN3OS2
• Molecular Weight: 468.05 g/mol
• Exact Mass: 467.09
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C24H22ClN3OS2/c1-16-6-7-17(2)23-22(16)27-24(31-23)28(15-19-5-3-4-13-26-19)21(29)12-14-30-20-10-8-18(25)9-11-20/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: IRJYTKKHFQXJSY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.05
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 41004720) is 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(Cl)cc3)nc12.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is IRJYTKKHFQXJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS2/c1-16-6-7-17(2)23-22(16)27-24(31-23)28(15-19-5-3-4-13-26-19)21(29)12-14-30-20-10-8-18(25)9-11-20/h3-11,13H,12,14-15H2,1-2H3.

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 468.05 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41004720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).