N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

C23H20ClN3O3S2 — CID 41319411

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41319411) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41319411
• Molecular Formula: C23H20ClN3O3S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.06
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C23H20ClN3O3S2/c1-3-32(29,30)19-9-7-16(8-10-19)22(28)27(14-18-6-4-5-11-25-18)23-26-21-15(2)12-17(24)13-20(21)31-23/h4-13H,3,14H2,1-2H3
• InChIKey: MHMJIOVCNJEISO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 41319411) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is MHMJIOVCNJEISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-3-32(29,30)19-9-7-16(8-10-19)22(28)27(14-18-6-4-5-11-25-18)23-26-21-15(2)12-17(24)13-20(21)31-23/h4-13H,3,14H2,1-2H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 486.02 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41319411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).