2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid

C21H18FNO6S — CID 58541411

IUPAC2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(C(=O)O)cs2)c1OC
InChIInChI=1S/C21H18FNO6S/c1-27-17-4-3-5-18(20(17)28-2)29-16-7-6-13(22)8-12(16)9-14(24)10-19-23-15(11-30-19)21(25)26/h3-8,11H,9-10H2,1-2H3,(H,25,26)
InChIKeyIJFGEUUYHJIFID-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.14
Rot. Bonds9

About 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid

2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 58541411) has the molecular formula C21H18FNO6S and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
PubChem CID58541411
Molecular FormulaC21H18FNO6S
Molecular Weight431.44 g/mol
Exact Mass431.08
IUPAC Name2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(C(=O)O)cs2)c1OC
InChIInChI=1S/C21H18FNO6S/c1-27-17-4-3-5-18(20(17)28-2)29-16-7-6-13(22)8-12(16)9-14(24)10-19-23-15(11-30-19)21(25)26/h3-8,11H,9-10H2,1-2H3,(H,25,26)
InChIKeyIJFGEUUYHJIFID-UHFFFAOYSA-N
XLogP4.14
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
CID 58541152
ethyl 2-[3-[2-(2,3-dimethoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
CID 58541231
2-[2-[3-[2-(2-fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
2-[(2,5-difluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 82482171
ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate
CID 58541473
2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 138003767
1-(2-methoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62797036
2-[(5-fluoro-2-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82302552
2-[(2,6-dimethoxyphenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46003459
2-[[(2-hydroxy-3-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381219
6-(2,6-dimethoxyphenoxy)pyridine-2-carboxylic acid
CID 62255155
2-(2-aminoethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620520

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid (CID 58541411) is 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid is COc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(C(=O)O)cs2)c1OC.
What is the InChIKey of 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IJFGEUUYHJIFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6S/c1-27-17-4-3-5-18(20(17)28-2)29-16-7-6-13(22)8-12(16)9-14(24)10-19-23-15(11-30-19)21(25)26/h3-8,11H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58541411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).