(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide

C23H20ClN3O2S — CID 1190927

About (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 1190927) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 1190927
• Molecular Formula: C23H20ClN3O2S
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.10
• IUPAC Name: (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C23H20ClN3O2S/c1-3-29-19-8-6-16(7-9-19)10-18(13-25)22(28)27-23-26-14-20(30-23)11-17-5-4-15(2)21(24)12-17/h4-10,12,14H,3,11H2,1-2H3,(H,26,27,28)/b18-10+
• InChIKey: OZLZBQAUUYHNJO-VCHYOVAHSA-N
• XLogP: 5.64
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide (CID 1190927) is (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1.

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

The InChIKey is OZLZBQAUUYHNJO-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-3-29-19-8-6-16(7-9-19)10-18(13-25)22(28)27-23-26-14-20(30-23)11-17-5-4-15(2)21(24)12-17/h4-10,12,14H,3,11H2,1-2H3,(H,26,27,28)/b18-10+.

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

(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 437.95 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1190927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).