[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate

C21H14F3N2O2S2- — CID 174598824

IUPAC[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1ncc(-c2cccc(CS(=O)[O-])c2)s1
InChIInChI=1S/C21H15F3N2O2S2/c1-12-9-25-19-15(6-3-7-16(19)21(22,23)24)18(12)20-26-10-17(29-20)14-5-2-4-13(8-14)11-30(27)28/h2-10H,11H2,1H3,(H,27,28)/p-1
InChIKeyHOAJTVOJETVUSR-UHFFFAOYSA-M
MW447.48 g/mol
LogP5.73
Rot. Bonds4

About [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate

[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate (PubChem CID 174598824) has the molecular formula C21H14F3N2O2S2- and a molecular weight of 447.48 g/mol. Its IUPAC name is [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate
PubChem CID174598824
Molecular FormulaC21H14F3N2O2S2-
Molecular Weight447.48 g/mol
Exact Mass447.05
IUPAC Name[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1ncc(-c2cccc(CS(=O)[O-])c2)s1
InChIInChI=1S/C21H15F3N2O2S2/c1-12-9-25-19-15(6-3-7-16(19)21(22,23)24)18(12)20-26-10-17(29-20)14-5-2-4-13(8-14)11-30(27)28/h2-10H,11H2,1H3,(H,27,28)/p-1
InChIKeyHOAJTVOJETVUSR-UHFFFAOYSA-M
XLogP5.73
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
CID 68879022
2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 68979150
[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174583269
4-phenyl-3-(2-phenyl-1-thiophen-2-ylethyl)-8-(trifluoromethyl)quinoline
CID 90827932
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68879538
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 141203970
N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline
CID 66913981
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 68936837
methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
CID 91100952
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate?
The IUPAC name of [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate (CID 174598824) is [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate is Cc1cnc2c(C(F)(F)F)cccc2c1-c1ncc(-c2cccc(CS(=O)[O-])c2)s1.
What is the InChIKey of [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate?
The InChIKey is HOAJTVOJETVUSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15F3N2O2S2/c1-12-9-25-19-15(6-3-7-16(19)21(22,23)24)18(12)20-26-10-17(29-20)14-5-2-4-13(8-14)11-30(27)28/h2-10H,11H2,1H3,(H,27,28)/p-1.
What are the key properties of [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate?
[3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate has a molecular weight of 447.48 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174598824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).