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

C24H22ClN3O3S2 — CID 41319296

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41319296) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41319296
• Molecular Formula: C24H22ClN3O3S2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.08
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(OC)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C24H22ClN3O3S2/c1-30-17-6-8-18(9-7-17)32-14-12-21(29)28(15-16-5-3-4-13-26-16)24-27-22-20(31-2)11-10-19(25)23(22)33-24/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: HIENMUYXMQPVRW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 41319296) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(OC)ccc(Cl)c3s2)cc1.

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

The InChIKey is HIENMUYXMQPVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-30-17-6-8-18(9-7-17)32-14-12-21(29)28(15-16-5-3-4-13-26-16)24-27-22-20(31-2)11-10-19(25)23(22)33-24/h3-11,13H,12,14-15H2,1-2H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 500.05 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41319296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).