4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid

C14H10ClF3N2O3S — CID 130234280

IUPAC4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)c1scnc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3N2O3S/c15-9-2-1-6(3-8(9)14(16,17)18)11-12(24-5-20-11)7(13(22)23)4-10(19)21/h1-3,5,7H,4H2,(H2,19,21)(H,22,23)
InChIKeyCVIQNJHANVCIKA-UHFFFAOYSA-N
MW378.76 g/mol
LogP3.53
Rot. Bonds5

About 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid

4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid (PubChem CID 130234280) has the molecular formula C14H10ClF3N2O3S and a molecular weight of 378.76 g/mol. Its IUPAC name is 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid
PubChem CID130234280
Molecular FormulaC14H10ClF3N2O3S
Molecular Weight378.76 g/mol
Exact Mass378.01
IUPAC Name4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)c1scnc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3N2O3S/c15-9-2-1-6(3-8(9)14(16,17)18)11-12(24-5-20-11)7(13(22)23)4-10(19)21/h1-3,5,7H,4H2,(H2,19,21)(H,22,23)
InChIKeyCVIQNJHANVCIKA-UHFFFAOYSA-N
XLogP3.53
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
3-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]prop-1-en-2-ol
CID 89024193
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid
CID 129219791
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
4-[4-chloro-3-(trifluoromethyl)phenyl]pyridine
CID 620912
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 153182995
[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methanol
CID 146438032
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
CID 43154441
4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 4038280
4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 11407730

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid (CID 130234280) is 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid is NC(=O)CC(C(=O)O)c1scnc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
The InChIKey is CVIQNJHANVCIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3S/c15-9-2-1-6(3-8(9)14(16,17)18)11-12(24-5-20-11)7(13(22)23)4-10(19)21/h1-3,5,7H,4H2,(H2,19,21)(H,22,23).
What are the key properties of 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid has a molecular weight of 378.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 130234280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).