2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide

C12H9F3N2OS2 — CID 71610520

IUPAC2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1csc(=S)[nH]1
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)8-3-1-7(2-4-8)5-16-10(18)9-6-20-11(19)17-9/h1-4,6H,5H2,(H,16,18)(H,17,19)
InChIKeyWCKPDTPZIMCKBC-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.75
Rot. Bonds3

About 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide

2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide (PubChem CID 71610520) has the molecular formula C12H9F3N2OS2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide
PubChem CID71610520
Molecular FormulaC12H9F3N2OS2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC Name2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1csc(=S)[nH]1
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)8-3-1-7(2-4-8)5-16-10(18)9-6-20-11(19)17-9/h1-4,6H,5H2,(H,16,18)(H,17,19)
InChIKeyWCKPDTPZIMCKBC-UHFFFAOYSA-N
XLogP3.75
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide (CID 71610520) is 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1csc(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide?
The InChIKey is WCKPDTPZIMCKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS2/c13-12(14,15)8-3-1-7(2-4-8)5-16-10(18)9-6-20-11(19)17-9/h1-4,6H,5H2,(H,16,18)(H,17,19).
What are the key properties of 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide?
2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71610520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).