N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide

C24H23N3OS2 — CID 41016740

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41016740) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 41016740
• Molecular Formula: C24H23N3OS2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.13
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCSc1cccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)c1
• InChI: InChI=1S/C24H23N3OS2/c1-4-29-20-9-5-8-19(13-20)23(28)27(15-18-7-6-10-25-14-18)24-26-21-11-16(2)17(3)12-22(21)30-24/h5-14H,4,15H2,1-3H3
• InChIKey: JYGPQODKCXCSNL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (CID 41016740) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is CCSc1cccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)c1.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is JYGPQODKCXCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-4-29-20-9-5-8-19(13-20)23(28)27(15-18-7-6-10-25-14-18)24-26-21-11-16(2)17(3)12-22(21)30-24/h5-14H,4,15H2,1-3H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 433.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41016740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).