(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide

C25H22N2O3S — CID 108756821

About (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 108756821) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 108756821
• Molecular Formula: C25H22N2O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.14
• IUPAC Name: (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1OC
• InChI: InChI=1S/C25H22N2O3S/c1-3-30-22-12-8-17(14-23(22)29-2)9-13-24(28)27-25-26-21(16-31-25)20-11-10-18-6-4-5-7-19(18)15-20/h4-16H,3H2,1-2H3,(H,26,27,28)/b13-9+
• InChIKey: KCCJGBUGWUVUNB-UKTHLTGXSA-N
• XLogP: 6.02
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 108756821) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1OC.

What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is KCCJGBUGWUVUNB-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-3-30-22-12-8-17(14-23(22)29-2)9-13-24(28)27-25-26-21(16-31-25)20-11-10-18-6-4-5-7-19(18)15-20/h4-16H,3H2,1-2H3,(H,26,27,28)/b13-9+.

What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108756821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).