3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

C16H18FNO3S — CID 82154428

IUPAC3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(CCCOc2ccc(F)cc2)sc1CCC(=O)O
InChIInChI=1S/C16H18FNO3S/c1-11-14(8-9-16(19)20)22-15(18-11)3-2-10-21-13-6-4-12(17)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,19,20)
InChIKeyLGPKPSTWDSDLTN-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.62
Rot. Bonds8

About 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82154428) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82154428
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(CCCOc2ccc(F)cc2)sc1CCC(=O)O
InChIInChI=1S/C16H18FNO3S/c1-11-14(8-9-16(19)20)22-15(18-11)3-2-10-21-13-6-4-12(17)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,19,20)
InChIKeyLGPKPSTWDSDLTN-UHFFFAOYSA-N
XLogP3.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
2-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82426889
2-[4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazol-5-yl]acetic acid
CID 82154417
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191158
3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423049
2-[2-(4-fluorophenoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94760645

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82154428) is 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1nc(CCCOc2ccc(F)cc2)sc1CCC(=O)O.
What is the InChIKey of 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is LGPKPSTWDSDLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-11-14(8-9-16(19)20)22-15(18-11)3-2-10-21-13-6-4-12(17)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82154428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).