3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C20H13Cl2F3N2O3S — CID 71239824

IUPAC3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H13Cl2F3N2O3S/c21-13-3-1-2-12(17(13)22)14(8-16(28)29)26-18(30)15-9-31-19(27-15)10-4-6-11(7-5-10)20(23,24)25/h1-7,9,14H,8H2,(H,26,30)(H,28,29)
InChIKeyYDTSDLXZHXPFMK-UHFFFAOYSA-N
MW489.30 g/mol
LogP6.08
Rot. Bonds6

About 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 71239824) has the molecular formula C20H13Cl2F3N2O3S and a molecular weight of 489.30 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID71239824
Molecular FormulaC20H13Cl2F3N2O3S
Molecular Weight489.30 g/mol
Exact Mass488.00
IUPAC Name3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H13Cl2F3N2O3S/c21-13-3-1-2-12(17(13)22)14(8-16(28)29)26-18(30)15-9-31-19(27-15)10-4-6-11(7-5-10)20(23,24)25/h1-7,9,14H,8H2,(H,26,30)(H,28,29)
InChIKeyYDTSDLXZHXPFMK-UHFFFAOYSA-N
XLogP6.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 159631973
(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 97259296
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 71239743
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 158043648
(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 159352052
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
CID 71240152
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 71239753
3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 164608985
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 71239824) is 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is YDTSDLXZHXPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O3S/c21-13-3-1-2-12(17(13)22)14(8-16(28)29)26-18(30)15-9-31-19(27-15)10-4-6-11(7-5-10)20(23,24)25/h1-7,9,14H,8H2,(H,26,30)(H,28,29).
What are the key properties of 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 489.30 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71239824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).