2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid

C13H12FNO2S — CID 112641477

IUPAC2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(F)c1)Cc1cncs1
InChIInChI=1S/C13H12FNO2S/c14-11-3-1-2-9(5-11)4-10(13(16)17)6-12-7-15-8-18-12/h1-3,5,7-8,10H,4,6H2,(H,16,17)
InChIKeySRDKLCAPPKDXFC-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.77
Rot. Bonds5

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

2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid (PubChem CID 112641477) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid
PubChem CID112641477
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(F)c1)Cc1cncs1
InChIInChI=1S/C13H12FNO2S/c14-11-3-1-2-9(5-11)4-10(13(16)17)6-12-7-15-8-18-12/h1-3,5,7-8,10H,4,6H2,(H,16,17)
InChIKeySRDKLCAPPKDXFC-UHFFFAOYSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112643958
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
1-(3-fluorophenyl)-N-propyl-3-(1,3-thiazol-5-yl)propan-2-amine
CID 112642847
1-(3-fluorophenyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642213
2-[(3-fluorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982237
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid (CID 112641477) is 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid is O=C(O)C(Cc1cccc(F)c1)Cc1cncs1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid?
The InChIKey is SRDKLCAPPKDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-11-3-1-2-9(5-11)4-10(13(16)17)6-12-7-15-8-18-12/h1-3,5,7-8,10H,4,6H2,(H,16,17).
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid?
2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 112641477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).