2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid

C18H12F4N2O2S — CID 29264700

IUPAC2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O2S/c19-12-6-4-10(5-7-12)16-14(9-15(25)26)27-17(24-16)23-13-3-1-2-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,24)(H,25,26)
InChIKeyIWKXJSZAPMNKDM-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.34
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 29264700) has the molecular formula C18H12F4N2O2S and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
PubChem CID29264700
Molecular FormulaC18H12F4N2O2S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O2S/c19-12-6-4-10(5-7-12)16-14(9-15(25)26)27-17(24-16)23-13-3-1-2-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,24)(H,25,26)
InChIKeyIWKXJSZAPMNKDM-UHFFFAOYSA-N
XLogP5.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-phenyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetamide
CID 16738864
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[2-(3-chloroanilino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 100950880
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706
N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide
CID 58496100
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
2-[4-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 39200247
5-(aminomethyl)-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 88887698
5-fluoro-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid (CID 29264700) is 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is IWKXJSZAPMNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2S/c19-12-6-4-10(5-7-12)16-14(9-15(25)26)27-17(24-16)23-13-3-1-2-11(8-13)18(20,21)22/h1-8H,9H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 396.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 29264700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).