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

C13H13FN2O3S — CID 139355189

IUPAC3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1nc(-c2cccc(OF)c2)cs1
InChIInChI=1S/C13H13FN2O3S/c14-19-10-3-1-2-9(6-10)11-8-20-12(16-11)7-15-5-4-13(17)18/h1-3,6,8,15H,4-5,7H2,(H,17,18)
InChIKeyVQIOPDGREUCDMZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.64
Rot. Bonds7

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

3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid (PubChem CID 139355189) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
PubChem CID139355189
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1nc(-c2cccc(OF)c2)cs1
InChIInChI=1S/C13H13FN2O3S/c14-19-10-3-1-2-9(6-10)11-8-20-12(16-11)7-15-5-4-13(17)18/h1-3,6,8,15H,4-5,7H2,(H,17,18)
InChIKeyVQIOPDGREUCDMZ-UHFFFAOYSA-N
XLogP2.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid
CID 82102974
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62544339
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 82118916
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]acetamide
CID 115608401
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018
N',N'-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 62899204
3-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 60961920
N-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558381
2-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetonitrile
CID 43145525
2-(1H-imidazol-5-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 64988608
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanoic acid
CID 82116416
N-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62544977

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid (CID 139355189) is 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid is O=C(O)CCNCc1nc(-c2cccc(OF)c2)cs1.
What is the InChIKey of 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
The InChIKey is VQIOPDGREUCDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c14-19-10-3-1-2-9(6-10)11-8-20-12(16-11)7-15-5-4-13(17)18/h1-3,6,8,15H,4-5,7H2,(H,17,18).
What are the key properties of 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid?
3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 139355189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).