(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C23H18ClF3N4O4S — CID 170912276

About (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170912276) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170912276
• Molecular Formula: C23H18ClF3N4O4S
• Molecular Weight: 538.94 g/mol
• Exact Mass: 538.07
• IUPAC Name: (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C23H18ClF3N4O4S/c1-13-9-16(4-5-17(13)24)34-7-8-35-18-6-3-14(11-19(18)33-2)10-15(12-28)20(32)29-22-31-30-21(36-22)23(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H,29,31,32)/b15-10-
• InChIKey: JEQGSIRVTKQKDI-GDNBJRDFSA-N
• XLogP: 5.53
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.94
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170912276) is (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCCOc1ccc(Cl)c(C)c1.

What is the InChIKey of (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is JEQGSIRVTKQKDI-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-13-9-16(4-5-17(13)24)34-7-8-35-18-6-3-14(11-19(18)33-2)10-15(12-28)20(32)29-22-31-30-21(36-22)23(25,26)27/h3-6,9-11H,7-8H2,1-2H3,(H,29,31,32)/b15-10-.

What are the key properties of (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 538.94 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170912276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).