3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid

C13H12F2N2O2S — CID 103487284

IUPAC3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N2O2S/c14-9-2-1-8(11(15)5-9)6-16-13-17-10(7-20-13)3-4-12(18)19/h1-2,5,7H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyABQMUYPHPPJFEE-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.05
Rot. Bonds6

About 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487284) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487284
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N2O2S/c14-9-2-1-8(11(15)5-9)6-16-13-17-10(7-20-13)3-4-12(18)19/h1-2,5,7H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyABQMUYPHPPJFEE-UHFFFAOYSA-N
XLogP3.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,5-difluorophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 80576016
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 115424235
2-[2-[(2,4-difluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43328550
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-[2-(1H-imidazol-5-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487974
3-[2-(2,6-dichloro-4-fluoroanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103488405
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 107039927
3-[2-[(2-methoxy-4-pyridinyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487409
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
2-[2-[(4-fluoro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 43344111
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103487284) is 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(NCc2ccc(F)cc2F)n1.
What is the InChIKey of 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is ABQMUYPHPPJFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-9-2-1-8(11(15)5-9)6-16-13-17-10(7-20-13)3-4-12(18)19/h1-2,5,7H,3-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 298.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).