3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid

C12H9Cl2FN2O2S — CID 103488405

IUPAC3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(Nc2c(Cl)cc(F)cc2Cl)n1
InChIInChI=1S/C12H9Cl2FN2O2S/c13-8-3-6(15)4-9(14)11(8)17-12-16-7(5-20-12)1-2-10(18)19/h3-5H,1-2H2,(H,16,17)(H,18,19)
InChIKeyJLLRHLXGNWFUTI-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.35
Rot. Bonds5

About 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488405) has the molecular formula C12H9Cl2FN2O2S and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488405
Molecular FormulaC12H9Cl2FN2O2S
Molecular Weight335.19 g/mol
Exact Mass333.97
IUPAC Name3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(Nc2c(Cl)cc(F)cc2Cl)n1
InChIInChI=1S/C12H9Cl2FN2O2S/c13-8-3-6(15)4-9(14)11(8)17-12-16-7(5-20-12)1-2-10(18)19/h3-5H,1-2H2,(H,16,17)(H,18,19)
InChIKeyJLLRHLXGNWFUTI-UHFFFAOYSA-N
XLogP4.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103487757
4-bromo-N-(2,6-dichloro-4-fluorophenyl)-1,3-thiazol-2-amine
CID 83078829
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533
3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487284
3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 107647029
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574111
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
ethyl 2-(2-bromo-6-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107617594
3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107806768
methyl 2-[2-(4-bromo-2,6-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574213
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106044682

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid (CID 103488405) is 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(Nc2c(Cl)cc(F)cc2Cl)n1.
What is the InChIKey of 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is JLLRHLXGNWFUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O2S/c13-8-3-6(15)4-9(14)11(8)17-12-16-7(5-20-12)1-2-10(18)19/h3-5H,1-2H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 335.19 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).