N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide

C24H22ClN3O2S2 — CID 41319315

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41319315) has the molecular formula C24H22ClN3O2S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 41319315
• Molecular Formula: C24H22ClN3O2S2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.08
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccc(SC(C)C)cc3)nc12
• InChI: InChI=1S/C24H22ClN3O2S2/c1-15(2)31-18-8-6-17(7-9-18)23(29)28(14-16-5-4-12-26-13-16)24-27-21-20(30-3)11-10-19(25)22(21)32-24/h4-13,15H,14H2,1-3H3
• InChIKey: RGBXNMHSMNUYFS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (CID 41319315) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccc(SC(C)C)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is RGBXNMHSMNUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S2/c1-15(2)31-18-8-6-17(7-9-18)23(29)28(14-16-5-4-12-26-13-16)24-27-21-20(30-3)11-10-19(25)22(21)32-24/h4-13,15H,14H2,1-3H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 484.05 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41319315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).