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

C24H20N2O2S3 — CID 87722642

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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 87722642) has the molecular formula C24H20N2O2S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide
• PubChem CID: 87722642
• Molecular Formula: C24H20N2O2S3
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.07
• IUPAC Name: (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(SCc4cccs4)cc3)n2)cc1
• InChI: InChI=1S/C24H20N2O2S3/c1-28-19-9-7-18(8-10-19)22-16-31-24(25-22)26-23(27)13-6-17-4-11-20(12-5-17)30-15-21-3-2-14-29-21/h2-14,16H,15H2,1H3,(H,25,26,27)/b13-6+
• InChIKey: DFGFWFWLQYKYBO-AWNIVKPZSA-N
• XLogP: 6.82
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• 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	6.82
H-Bond Donors ≤ 5	1
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 (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 87722642) is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(SCc4cccs4)cc3)n2)cc1.

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

The InChIKey is DFGFWFWLQYKYBO-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H20N2O2S3/c1-28-19-9-7-18(8-10-19)22-16-31-24(25-22)26-23(27)13-6-17-4-11-20(12-5-17)30-15-21-3-2-14-29-21/h2-14,16H,15H2,1H3,(H,25,26,27)/b13-6+.

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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 464.64 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 87722642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).