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

C19H13Cl2FN2O3S — CID 71240327

IUPAC3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(-c2ccccc2F)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2FN2O3S/c20-10-5-6-11(13(21)7-10)15(8-17(25)26)23-18(27)16-9-28-19(24-16)12-3-1-2-4-14(12)22/h1-7,9,15H,8H2,(H,23,27)(H,25,26)
InChIKeyQDWDVRAMFUKLPL-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.20
Rot. Bonds6

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

3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 71240327) has the molecular formula C19H13Cl2FN2O3S and a molecular weight of 439.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID71240327
Molecular FormulaC19H13Cl2FN2O3S
Molecular Weight439.30 g/mol
Exact Mass438.00
IUPAC Name3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(-c2ccccc2F)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2FN2O3S/c20-10-5-6-11(13(21)7-10)15(8-17(25)26)23-18(27)16-9-28-19(24-16)12-3-1-2-4-14(12)22/h1-7,9,15H,8H2,(H,23,27)(H,25,26)
InChIKeyQDWDVRAMFUKLPL-UHFFFAOYSA-N
XLogP5.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 71239923
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
(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-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71240142
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 71239753
3-[[2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71239889
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
CID 71269072

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 71240327) is 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1csc(-c2ccccc2F)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is QDWDVRAMFUKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O3S/c20-10-5-6-11(13(21)7-10)15(8-17(25)26)23-18(27)16-9-28-19(24-16)12-3-1-2-4-14(12)22/h1-7,9,15H,8H2,(H,23,27)(H,25,26).
What are the key properties of 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 439.30 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).