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

C15H12ClF3N2O3S — CID 9158224

IUPAC2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1nc(CC(=O)O)cs1
InChIInChI=1S/C15H12ClF3N2O3S/c1-7(14-20-9(6-25-14)5-12(22)23)13(24)21-11-4-8(15(17,18)19)2-3-10(11)16/h2-4,6-7H,5H2,1H3,(H,21,24)(H,22,23)/t7-/m0/s1
InChIKeySQALNRGXZVCRJU-ZETCQYMHSA-N
MW392.79 g/mol
LogP4.18
Rot. Bonds5

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

2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9158224) has the molecular formula C15H12ClF3N2O3S and a molecular weight of 392.79 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID9158224
Molecular FormulaC15H12ClF3N2O3S
Molecular Weight392.79 g/mol
Exact Mass392.02
IUPAC Name2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1nc(CC(=O)O)cs1
InChIInChI=1S/C15H12ClF3N2O3S/c1-7(14-20-9(6-25-14)5-12(22)23)13(24)21-11-4-8(15(17,18)19)2-3-10(11)16/h2-4,6-7H,5H2,1H3,(H,21,24)(H,22,23)/t7-/m0/s1
InChIKeySQALNRGXZVCRJU-ZETCQYMHSA-N
XLogP4.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
CID 80574105
2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158127
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 110451051
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
N-(2,5-dichlorophenyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38886003
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid (CID 9158224) is 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid is C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SQALNRGXZVCRJU-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3S/c1-7(14-20-9(6-25-14)5-12(22)23)13(24)21-11-4-8(15(17,18)19)2-3-10(11)16/h2-4,6-7H,5H2,1H3,(H,21,24)(H,22,23)/t7-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 392.79 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9158224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).