2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide

C21H19N3O2S3 — CID 112771352

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 112771352) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 112771352
• Molecular Formula: C21H19N3O2S3
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.06
• IUPAC Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3ccccc3SCc3c(C)noc3C)n2)s1
• InChI: InChI=1S/C21H19N3O2S3/c1-12-8-9-19(29-12)17-11-28-21(22-17)23-20(25)15-6-4-5-7-18(15)27-10-16-13(2)24-26-14(16)3/h4-9,11H,10H2,1-3H3,(H,22,23,25)
• InChIKey: HLINIKLMJBKXFU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide (CID 112771352) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3ccccc3SCc3c(C)noc3C)n2)s1.

What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

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

What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide?

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 112771352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).