(Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C26H26ClN3O4S — CID 170912704

About (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170912704) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170912704
• Molecular Formula: C26H26ClN3O4S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.13
• IUPAC Name: (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nccs2)cc(Cl)c1OCCCOc1cc(C)ccc1C
• InChI: InChI=1S/C26H26ClN3O4S/c1-4-32-23-15-19(13-20(16-28)25(31)30-26-29-8-11-35-26)14-21(27)24(23)34-10-5-9-33-22-12-17(2)6-7-18(22)3/h6-8,11-15H,4-5,9-10H2,1-3H3,(H,29,30,31)/b20-13-
• InChIKey: FYJOFMAXQCJHBQ-MOSHPQCFSA-N
• XLogP: 6.21
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170912704) is (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nccs2)cc(Cl)c1OCCCOc1cc(C)ccc1C.

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

The InChIKey is FYJOFMAXQCJHBQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-4-32-23-15-19(13-20(16-28)25(31)30-26-29-8-11-35-26)14-21(27)24(23)34-10-5-9-33-22-12-17(2)6-7-18(22)3/h6-8,11-15H,4-5,9-10H2,1-3H3,(H,29,30,31)/b20-13-.

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

(Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 512.03 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[3-(2,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).