(Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C23H20ClN3O3S — CID 170913845

About (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913845) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170913845
• Molecular Formula: C23H20ClN3O3S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.09
• IUPAC Name: (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nccs3)cc2Cl)c(C)c1
• InChI: InChI=1S/C23H20ClN3O3S/c1-15-3-5-20(16(2)11-15)29-8-9-30-21-6-4-17(13-19(21)24)12-18(14-25)22(28)27-23-26-7-10-31-23/h3-7,10-13H,8-9H2,1-2H3,(H,26,27,28)/b18-12-
• InChIKey: RDNUOEJVUVATCK-PDGQHHTCSA-N
• XLogP: 5.42
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	5.42
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 (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170913845) is (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nccs3)cc2Cl)c(C)c1.

What is the InChIKey of (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is RDNUOEJVUVATCK-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-15-3-5-20(16(2)11-15)29-8-9-30-21-6-4-17(13-19(21)24)12-18(14-25)22(28)27-23-26-7-10-31-23/h3-7,10-13H,8-9H2,1-2H3,(H,26,27,28)/b18-12-.

What are the key properties of (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

(Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 453.95 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).