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

C27H24N2O3S2 — CID 87722661

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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 87722661) has the molecular formula C27H24N2O3S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 87722661
• Molecular Formula: C27H24N2O3S2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.12
• IUPAC Name: (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCc4ccc(SC)cc4)cc3)n2)cc1
• InChI: InChI=1S/C27H24N2O3S2/c1-31-22-12-8-21(9-13-22)25-18-34-27(28-25)29-26(30)16-7-19-3-10-23(11-4-19)32-17-20-5-14-24(33-2)15-6-20/h3-16,18H,17H2,1-2H3,(H,28,29,30)/b16-7+
• InChIKey: WNIRTMOPMBWVML-FRKPEAEDSA-N
• XLogP: 6.77
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.77
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-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide (CID 87722661) is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCc4ccc(SC)cc4)cc3)n2)cc1.

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

The InChIKey is WNIRTMOPMBWVML-FRKPEAEDSA-N. The full InChI is InChI=1S/C27H24N2O3S2/c1-31-22-12-8-21(9-13-22)25-18-34-27(28-25)29-26(30)16-7-19-3-10-23(11-4-19)32-17-20-5-14-24(33-2)15-6-20/h3-16,18H,17H2,1-2H3,(H,28,29,30)/b16-7+.

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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 488.63 g/mol, XLogP of 6.77, 9 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-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 87722661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).