(2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C21H13F6N3OS — CID 25060151

About (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 25060151) has the molecular formula C21H13F6N3OS and a molecular weight of 469.41 g/mol. Its IUPAC name is (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 25060151
• Molecular Formula: C21H13F6N3OS
• Molecular Weight: 469.41 g/mol
• Exact Mass: 469.07
• IUPAC Name: (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1nncs1
• InChI: InChI=1S/C21H13F6N3OS/c22-20(23,24)15-8-4-13(5-9-15)17(14-6-10-16(11-7-14)21(25,26)27)2-1-3-18(31)29-19-30-28-12-32-19/h1-12H,(H,29,30,31)/b3-1+
• InChIKey: QELNFLKLCVZVQQ-HNQUOIGGSA-N
• XLogP: 6.20
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 25060151) is (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1nncs1.

What is the InChIKey of (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is QELNFLKLCVZVQQ-HNQUOIGGSA-N. The full InChI is InChI=1S/C21H13F6N3OS/c22-20(23,24)15-8-4-13(5-9-15)17(14-6-10-16(11-7-14)21(25,26)27)2-1-3-18(31)29-19-30-28-12-32-19/h1-12H,(H,29,30,31)/b3-1+.

What are the key properties of (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 469.41 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 25060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).