(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide

C19H14ClN3O2S2 — CID 47495232

About (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide

(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 47495232) has the molecular formula C19H14ClN3O2S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
• PubChem CID: 47495232
• Molecular Formula: C19H14ClN3O2S2
• Molecular Weight: 415.93 g/mol
• Exact Mass: 415.02
• IUPAC Name: (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C\c1csc(-c2ccsc2)n1
• InChI: InChI=1S/C19H14ClN3O2S2/c1-11-5-16(17(25-2)7-15(11)20)23-18(24)13(8-21)6-14-10-27-19(22-14)12-3-4-26-9-12/h3-7,9-10H,1-2H3,(H,23,24)/b13-6-
• InChIKey: GSUNRELWIUVWIU-MLPAPPSSSA-N
• XLogP: 5.39
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.93
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

The IUPAC name of (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide (CID 47495232) is (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide.

What is the SMILES notation for (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

The canonical SMILES for (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C\c1csc(-c2ccsc2)n1.

What is the InChIKey of (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

The InChIKey is GSUNRELWIUVWIU-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H14ClN3O2S2/c1-11-5-16(17(25-2)7-15(11)20)23-18(24)13(8-21)6-14-10-27-19(22-14)12-3-4-26-9-12/h3-7,9-10H,1-2H3,(H,23,24)/b13-6-.

What are the key properties of (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 415.93 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47495232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).