2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid

C12H10ClFN2O2S — CID 23438991

IUPAC2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESNC(Cc1cnc(-c2ccc(F)c(Cl)c2)s1)C(=O)O
InChIInChI=1S/C12H10ClFN2O2S/c13-8-3-6(1-2-9(8)14)11-16-5-7(19-11)4-10(15)12(17)18/h1-3,5,10H,4,15H2,(H,17,18)
InChIKeyZWZOEFZDYFWREP-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.56
Rot. Bonds4

About 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid

2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 23438991) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID23438991
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Name2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESNC(Cc1cnc(-c2ccc(F)c(Cl)c2)s1)C(=O)O
InChIInChI=1S/C12H10ClFN2O2S/c13-8-3-6(1-2-9(8)14)11-16-5-7(19-11)4-10(15)12(17)18/h1-3,5,10H,4,15H2,(H,17,18)
InChIKeyZWZOEFZDYFWREP-UHFFFAOYSA-N
XLogP2.56
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine
CID 89478220
2-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridin-4-ylethanamine
CID 89478221
(2S)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458720
(2R)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458721
(2R)-2-amino-3-(5-chloro-2-fluoro-3-pyridinyl)propanoic acid
CID 130749995
2-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 43120376
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid (CID 23438991) is 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid is NC(Cc1cnc(-c2ccc(F)c(Cl)c2)s1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is ZWZOEFZDYFWREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c13-8-3-6(1-2-9(8)14)11-16-5-7(19-11)4-10(15)12(17)18/h1-3,5,10H,4,15H2,(H,17,18).
What are the key properties of 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid?
2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 23438991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).