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

C18H12ClF3N2O2S — CID 46230380

IUPAC2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-5-1-10(2-6-12)16-14(9-15(25)26)27-17(24-16)23-13-7-3-11(4-8-13)18(20,21)22/h1-8H,9H2,(H,23,24)(H,25,26)
InChIKeyMWFNGBNNKZYXKV-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.85
Rot. Bonds5

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

2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230380) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
PubChem CID46230380
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC Name2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-5-1-10(2-6-12)16-14(9-15(25)26)27-17(24-16)23-13-7-3-11(4-8-13)18(20,21)22/h1-8H,9H2,(H,23,24)(H,25,26)
InChIKeyMWFNGBNNKZYXKV-UHFFFAOYSA-N
XLogP5.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid (CID 46230380) is 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MWFNGBNNKZYXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c19-12-5-1-10(2-6-12)16-14(9-15(25)26)27-17(24-16)23-13-7-3-11(4-8-13)18(20,21)22/h1-8H,9H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 412.82 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).