N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide

C24H20N2O2S3 — CID 91394542

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 91394542) has the molecular formula C24H20N2O2S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide
• PubChem CID: 91394542
• Molecular Formula: C24H20N2O2S3
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.07
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(SCc2cccs2)cc1)c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C24H20N2O2S3/c1-3-23(27)26(18-8-12-20(13-9-18)30-15-21-5-4-14-29-21)24-25-22(16-31-24)17-6-10-19(28-2)11-7-17/h3-14,16H,1,15H2,2H3
• InChIKey: BRWLWJBMSUANFF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 42.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 91394542) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(SCc2cccs2)cc1)c1nc(-c2ccc(OC)cc2)cs1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide?

The InChIKey is BRWLWJBMSUANFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S3/c1-3-23(27)26(18-8-12-20(13-9-18)30-15-21-5-4-14-29-21)24-25-22(16-31-24)17-6-10-19(28-2)11-7-17/h3-14,16H,1,15H2,2H3.

What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide?

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 464.64 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91394542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).