ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid

C21H23F3N2O2S — CID 156795689

IUPACethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
SMILESCC.CC.O=C(O)c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H11F3N2O2S.2C2H6/c18-17(19,20)12-5-2-6-13(8-12)21-16-22-14(9-25-16)10-3-1-4-11(7-10)15(23)24;2*1-2/h1-9H,(H,21,22)(H,23,24);2*1-2H3
InChIKeyMHLDQKCXIGKOMQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP7.32
Rot. Bonds4

About ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid

ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 156795689) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Nameethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
PubChem CID156795689
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Nameethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
SMILESCC.CC.O=C(O)c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H11F3N2O2S.2C2H6/c18-17(19,20)12-5-2-6-13(8-12)21-16-22-14(9-25-16)10-3-1-4-11(7-10)15(23)24;2*1-2/h1-9H,(H,21,22)(H,23,24);2*1-2H3
InChIKeyMHLDQKCXIGKOMQ-UHFFFAOYSA-N
XLogP7.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
CID 156518224
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 59429737
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid (CID 156795689) is ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid is CC.CC.O=C(O)c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is MHLDQKCXIGKOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S.2C2H6/c18-17(19,20)12-5-2-6-13(8-12)21-16-22-14(9-25-16)10-3-1-4-11(7-10)15(23)24;2*1-2/h1-9H,(H,21,22)(H,23,24);2*1-2H3.
What are the key properties of ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid?
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 424.49 g/mol, XLogP of 7.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 156795689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).