N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C21H19N3O2S3 — CID 51489475

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 51489475) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• PubChem CID: 51489475
• Molecular Formula: C21H19N3O2S3
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.06
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)c3ccccc3SCc3csc(C)n3)sc2c1
• InChI: InChI=1S/C21H19N3O2S3/c1-3-26-15-8-9-17-19(10-15)29-21(23-17)24-20(25)16-6-4-5-7-18(16)28-12-14-11-27-13(2)22-14/h4-11H,3,12H2,1-2H3,(H,23,24,25)
• InChIKey: NUMNIXQTINONDQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 51489475) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is CCOc1ccc2nc(NC(=O)c3ccccc3SCc3csc(C)n3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The InChIKey is NUMNIXQTINONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S3/c1-3-26-15-8-9-17-19(10-15)29-21(23-17)24-20(25)16-6-4-5-7-18(16)28-12-14-11-27-13(2)22-14/h4-11H,3,12H2,1-2H3,(H,23,24,25).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 51489475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).