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

C21H14ClF3N4O3S — CID 170911797

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

(Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170911797) has the molecular formula C21H14ClF3N4O3S and a molecular weight of 494.88 g/mol. Its IUPAC name is (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170911797
• Molecular Formula: C21H14ClF3N4O3S
• Molecular Weight: 494.88 g/mol
• Exact Mass: 494.04
• IUPAC Name: (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: N#C/C(=C/c1cccc(OCCOc2ccccc2Cl)c1)C(=O)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C21H14ClF3N4O3S/c22-16-6-1-2-7-17(16)32-9-8-31-15-5-3-4-13(11-15)10-14(12-26)18(30)27-20-29-28-19(33-20)21(23,24)25/h1-7,10-11H,8-9H2,(H,27,29,30)/b14-10-
• InChIKey: QUDDCMQDBXIARE-UVTDQMKNSA-N
• XLogP: 5.21
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.88
LogP ≤ 5	5.21
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-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170911797) is (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is N#C/C(=C/c1cccc(OCCOc2ccccc2Cl)c1)C(=O)Nc1nnc(C(F)(F)F)s1.

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

The InChIKey is QUDDCMQDBXIARE-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S/c22-16-6-1-2-7-17(16)32-9-8-31-15-5-3-4-13(11-15)10-14(12-26)18(30)27-20-29-28-19(33-20)21(23,24)25/h1-7,10-11H,8-9H2,(H,27,29,30)/b14-10-.

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

(Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 494.88 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170911797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).