5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C18H10ClF4N3OS — CID 55545026

About 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55545026) has the molecular formula C18H10ClF4N3OS and a molecular weight of 427.81 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 55545026
• Molecular Formula: C18H10ClF4N3OS
• Molecular Weight: 427.81 g/mol
• Exact Mass: 427.02
• IUPAC Name: 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C18H10ClF4N3OS/c19-14(9-10-2-1-3-11(8-10)18(21,22)23)16-25-26-17(28-16)15(27)24-13-6-4-12(20)5-7-13/h1-9H,(H,24,27)/b14-9-
• InChIKey: REJZHDOYXVNOGU-ZROIWOOFSA-N
• XLogP: 5.69
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.81
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55545026) is 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is REJZHDOYXVNOGU-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H10ClF4N3OS/c19-14(9-10-2-1-3-11(8-10)18(21,22)23)16-25-26-17(28-16)15(27)24-13-6-4-12(20)5-7-13/h1-9H,(H,24,27)/b14-9-.

What are the key properties of 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55545026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).