5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid

C11H5ClF3NO2S — CID 19791585

IUPAC5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H5ClF3NO2S/c12-5-1-4(11(13,14)15)2-6-9(5)8(19)3-7(16-6)10(17)18/h1-3H,(H,16,19)(H,17,18)
InChIKeyFJOMSDAVPONTKS-UHFFFAOYSA-N
MW307.68 g/mol
LogP4.27
Rot. Bonds1

About 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid

5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid (PubChem CID 19791585) has the molecular formula C11H5ClF3NO2S and a molecular weight of 307.68 g/mol. Its IUPAC name is 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid
PubChem CID19791585
Molecular FormulaC11H5ClF3NO2S
Molecular Weight307.68 g/mol
Exact Mass306.97
IUPAC Name5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H5ClF3NO2S/c12-5-1-4(11(13,14)15)2-6-9(5)8(19)3-7(16-6)10(17)18/h1-3H,(H,16,19)(H,17,18)
InChIKeyFJOMSDAVPONTKS-UHFFFAOYSA-N
XLogP4.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid 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 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid (CID 19791585) is 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=S)c2c(Cl)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid?
The InChIKey is FJOMSDAVPONTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO2S/c12-5-1-4(11(13,14)15)2-6-9(5)8(19)3-7(16-6)10(17)18/h1-3H,(H,16,19)(H,17,18).
What are the key properties of 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid?
5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid has a molecular weight of 307.68 g/mol, XLogP of 4.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-sulfanylidene-7-(trifluoromethyl)-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 19791585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).