2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid

C12H11NO3S — CID 116744399

IUPAC2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC(c1ccccc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H11NO3S/c1-16-10(8-5-3-2-4-6-8)11-13-9(7-17-11)12(14)15/h2-7,10H,1H3,(H,14,15)
InChIKeyPAQXZLWICKYIFT-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.58
Rot. Bonds4

About 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid

2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116744399) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116744399
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC(c1ccccc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H11NO3S/c1-16-10(8-5-3-2-4-6-8)11-13-9(7-17-11)12(14)15/h2-7,10H,1H3,(H,14,15)
InChIKeyPAQXZLWICKYIFT-UHFFFAOYSA-N
XLogP2.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
N-[[2-[methoxy(phenyl)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 116774770
methyl 2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 116744555
2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 171713637
2-[(2-fluorophenyl)-hydroxymethyl]-1,3-thiazole-4-carboxylic acid
CID 83394159
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
CID 102953800
2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 84750221
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-phenylmethanone
CID 116585747
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
2-[2-[ethoxy(phenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116744578

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid (CID 116744399) is 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid is COC(c1ccccc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PAQXZLWICKYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-16-10(8-5-3-2-4-6-8)11-13-9(7-17-11)12(14)15/h2-7,10H,1H3,(H,14,15).
What are the key properties of 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116744399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).