N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C16H10ClF3N4O2S3 — CID 4093934

About N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 4093934) has the molecular formula C16H10ClF3N4O2S3 and a molecular weight of 478.93 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 4093934
• Molecular Formula: C16H10ClF3N4O2S3
• Molecular Weight: 478.93 g/mol
• Exact Mass: 477.96
• IUPAC Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C16H10ClF3N4O2S3/c17-9-4-3-8(16(18,19)20)6-10(9)21-12(25)7-28-15-24-23-14(29-15)22-13(26)11-2-1-5-27-11/h1-6H,7H2,(H,21,25)(H,22,23,26)
• InChIKey: MOLNPFQNOMYEOQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.93
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 4093934) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is MOLNPFQNOMYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2S3/c17-9-4-3-8(16(18,19)20)6-10(9)21-12(25)7-28-15-24-23-14(29-15)22-13(26)11-2-1-5-27-11/h1-6H,7H2,(H,21,25)(H,22,23,26).

What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 478.93 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4093934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).