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

C24H22ClN3O2S2 — CID 41004732

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

3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41004732) has the molecular formula C24H22ClN3O2S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41004732
• Molecular Formula: C24H22ClN3O2S2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.08
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C24H22ClN3O2S2/c1-16-6-11-20(30-2)22-23(16)32-24(27-22)28(15-18-5-3-4-13-26-18)21(29)12-14-31-19-9-7-17(25)8-10-19/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: OCBBIDFVCXYKEM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 41004732) is 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

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

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CCSc3ccc(Cl)cc3)nc12.

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

The InChIKey is OCBBIDFVCXYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S2/c1-16-6-11-20(30-2)22-23(16)32-24(27-22)28(15-18-5-3-4-13-26-18)21(29)12-14-31-19-9-7-17(25)8-10-19/h3-11,13H,12,14-15H2,1-2H3.

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

3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 484.05 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).