(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C27H28ClN3O3S — CID 19195472

About (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19195472) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 19195472
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)cc1OC
• InChI: InChI=1S/C27H28ClN3O3S/c1-4-5-6-7-13-34-23-12-11-19(15-24(23)33-3)14-21(17-29)26(32)31-27-30-25(18(2)35-27)20-9-8-10-22(28)16-20/h8-12,14-16H,4-7,13H2,1-3H3,(H,30,31,32)/b21-14+
• InChIKey: OWAYQGOARUQQTI-KGENOOAVSA-N
• XLogP: 7.29
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 19195472) is (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)cc1OC.

What is the InChIKey of (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The InChIKey is OWAYQGOARUQQTI-KGENOOAVSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-4-5-6-7-13-34-23-12-11-19(15-24(23)33-3)14-21(17-29)26(32)31-27-30-25(18(2)35-27)20-9-8-10-22(28)16-20/h8-12,14-16H,4-7,13H2,1-3H3,(H,30,31,32)/b21-14+.

What are the key properties of (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 510.06 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19195472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).