5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C12H12N2O3S — CID 117224670

IUPAC5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCOc1ccccc1Cc1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-17-9-5-3-2-4-7(9)6-8-10(11(15)16)14-12(18)13-8/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,18)
InChIKeyBXWHBLSIFOCKCG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.37
Rot. Bonds4

About 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 117224670) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID117224670
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESCOc1ccccc1Cc1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-17-9-5-3-2-4-7(9)6-8-10(11(15)16)14-12(18)13-8/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,18)
InChIKeyBXWHBLSIFOCKCG-UHFFFAOYSA-N
XLogP2.37
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-methoxyphenyl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 117225123
methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate
CID 117225129
5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224739
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
CID 53271857
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 67636560
1-cyclobutyl-2-(2-methoxyphenyl)ethanone
CID 61079535
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4269053
2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid
CID 67425908
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
2-(2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846272

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 117224670) is 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is COc1ccccc1Cc1[nH]c(=S)[nH]c1C(=O)O.
What is the InChIKey of 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is BXWHBLSIFOCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-9-5-3-2-4-7(9)6-8-10(11(15)16)14-12(18)13-8/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,18).
What are the key properties of 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 117224670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).