(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C30H30N2O3S — CID 2071633

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2071633) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 2071633
• Molecular Formula: C30H30N2O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.20
• IUPAC Name: (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1OCC
• InChI: InChI=1S/C30H30N2O3S/c1-3-5-19-35-27-17-11-22(20-28(27)34-4-2)12-18-29(33)32-30-31-26(21-36-30)25-15-13-24(14-16-25)23-9-7-6-8-10-23/h6-18,20-21H,3-5,19H2,1-2H3,(H,31,32,33)/b18-12+
• InChIKey: KHTDWZVCXCFGMI-LDADJPATSA-N
• XLogP: 7.71
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 2071633) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1OCC.

What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is KHTDWZVCXCFGMI-LDADJPATSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-3-5-19-35-27-17-11-22(20-28(27)34-4-2)12-18-29(33)32-30-31-26(21-36-30)25-15-13-24(14-16-25)23-9-7-6-8-10-23/h6-18,20-21H,3-5,19H2,1-2H3,(H,31,32,33)/b18-12+.

What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 498.65 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2071633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).