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

C16H11F3N4O2S3 — CID 4608538

IUPACN-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H11F3N4O2S3/c17-16(18,19)9-4-1-2-5-10(9)20-12(24)8-27-15-23-22-14(28-15)21-13(25)11-6-3-7-26-11/h1-7H,8H2,(H,20,24)(H,21,22,25)
InChIKeyGUPMAYXRNZDAEC-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.60
Rot. Bonds6

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

N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 4608538) has the molecular formula C16H11F3N4O2S3 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID4608538
Molecular FormulaC16H11F3N4O2S3
Molecular Weight444.49 g/mol
Exact Mass444.00
IUPAC NameN-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H11F3N4O2S3/c17-16(18,19)9-4-1-2-5-10(9)20-12(24)8-27-15-23-22-14(28-15)21-13(25)11-6-3-7-26-11/h1-7H,8H2,(H,20,24)(H,21,22,25)
InChIKeyGUPMAYXRNZDAEC-UHFFFAOYSA-N
XLogP4.60
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 4608538) is N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is GUPMAYXRNZDAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S3/c17-16(18,19)9-4-1-2-5-10(9)20-12(24)8-27-15-23-22-14(28-15)21-13(25)11-6-3-7-26-11/h1-7H,8H2,(H,20,24)(H,21,22,25).
What are the key properties of N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4608538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).