3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid

C15H14F2N2O3S — CID 91647060

IUPAC3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCCc1ncc(C(=O)NC(CC(=O)O)c2ccc(F)cc2F)s1
InChIInChI=1S/C15H14F2N2O3S/c1-2-13-18-7-12(23-13)15(22)19-11(6-14(20)21)9-4-3-8(16)5-10(9)17/h3-5,7,11H,2,6H2,1H3,(H,19,22)(H,20,21)
InChIKeyXPWTYKRESBIMKW-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.93
Rot. Bonds6

About 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid

3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 91647060) has the molecular formula C15H14F2N2O3S and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID91647060
Molecular FormulaC15H14F2N2O3S
Molecular Weight340.35 g/mol
Exact Mass340.07
IUPAC Name3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCCc1ncc(C(=O)NC(CC(=O)O)c2ccc(F)cc2F)s1
InChIInChI=1S/C15H14F2N2O3S/c1-2-13-18-7-12(23-13)15(22)19-11(6-14(20)21)9-4-3-8(16)5-10(9)17/h3-5,7,11H,2,6H2,1H3,(H,19,22)(H,20,21)
InChIKeyXPWTYKRESBIMKW-UHFFFAOYSA-N
XLogP2.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 91647060) is 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is CCc1ncc(C(=O)NC(CC(=O)O)c2ccc(F)cc2F)s1.
What is the InChIKey of 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is XPWTYKRESBIMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3S/c1-2-13-18-7-12(23-13)15(22)19-11(6-14(20)21)9-4-3-8(16)5-10(9)17/h3-5,7,11H,2,6H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 340.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 91647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).