(E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C18H12ClF2N3OS2 — CID 16562839

About (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 16562839) has the molecular formula C18H12ClF2N3OS2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 16562839
• Molecular Formula: C18H12ClF2N3OS2
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.01
• IUPAC Name: (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1c(F)cccc1Cl)Nc1nnc(SCc2ccc(F)cc2)s1
• InChI: InChI=1S/C18H12ClF2N3OS2/c19-14-2-1-3-15(21)13(14)8-9-16(25)22-17-23-24-18(27-17)26-10-11-4-6-12(20)7-5-11/h1-9H,10H2,(H,22,23,25)/b9-8+
• InChIKey: TUWSQUQUWSZLST-CMDGGOBGSA-N
• XLogP: 5.41
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 16562839) is (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1c(F)cccc1Cl)Nc1nnc(SCc2ccc(F)cc2)s1.

What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is TUWSQUQUWSZLST-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H12ClF2N3OS2/c19-14-2-1-3-15(21)13(14)8-9-16(25)22-17-23-24-18(27-17)26-10-11-4-6-12(20)7-5-11/h1-9H,10H2,(H,22,23,25)/b9-8+.

What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 423.90 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 16562839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).