4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one

C18H16N4OS3 — CID 4798813

About 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one

4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one (PubChem CID 4798813) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one
• PubChem CID: 4798813
• Molecular Formula: C18H16N4OS3
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.05
• IUPAC Name: 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one
• SMILES: Cc1csc(=O)n1CCSc1nnc(-c2cccs2)n1-c1ccccc1
• InChI: InChI=1S/C18H16N4OS3/c1-13-12-26-18(23)21(13)9-11-25-17-20-19-16(15-8-5-10-24-15)22(17)14-6-3-2-4-7-14/h2-8,10,12H,9,11H2,1H3
• InChIKey: DHPYZNGDVLYTTB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 52.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one?

The IUPAC name of 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one (CID 4798813) is 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one.

What is the SMILES notation for 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one?

The canonical SMILES for 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one is Cc1csc(=O)n1CCSc1nnc(-c2cccs2)n1-c1ccccc1.

What is the InChIKey of 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one?

The InChIKey is DHPYZNGDVLYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-13-12-26-18(23)21(13)9-11-25-17-20-19-16(15-8-5-10-24-15)22(17)14-6-3-2-4-7-14/h2-8,10,12H,9,11H2,1H3.

What are the key properties of 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one?

4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one has a molecular weight of 400.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 4798813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).