5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid

C24H18N2O5S — CID 67703404

IUPAC5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid
SMILESCn1c(-c2ccc(-c3ccccc3)c(C(=O)O)c2)nc(S(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C24H18N2O5S/c1-26-20(24(29)30)22(32(31)17-10-6-3-7-11-17)25-21(26)16-12-13-18(19(14-16)23(27)28)15-8-4-2-5-9-15/h2-14H,1H3,(H,27,28)(H,29,30)
InChIKeyVUPSNCCNPBBFKX-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.32
Rot. Bonds6

About 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid

5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid (PubChem CID 67703404) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid
PubChem CID67703404
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid
SMILESCn1c(-c2ccc(-c3ccccc3)c(C(=O)O)c2)nc(S(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C24H18N2O5S/c1-26-20(24(29)30)22(32(31)17-10-6-3-7-11-17)25-21(26)16-12-13-18(19(14-16)23(27)28)15-8-4-2-5-9-15/h2-14H,1H3,(H,27,28)(H,29,30)
InChIKeyVUPSNCCNPBBFKX-UHFFFAOYSA-N
XLogP4.32
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 23352165
5-(benzenesulfinyl)-2-[(3-carboxy-4-phenylphenyl)methyl]-1H-imidazole-4-carboxylic acid
CID 67703403
4-(benzenesulfinyl)-2-methyl-1-phenylbenzene
CID 130194344
2-(2-methylphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 89470594
2,5-diphenylterephthalic acid;bis(trideuterio(trideuteriomethylsulfinyl)methane)
CID 139083328
3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 19036285
4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
CID 174724513
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 174813442
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid (CID 67703404) is 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid is Cn1c(-c2ccc(-c3ccccc3)c(C(=O)O)c2)nc(S(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid?
The InChIKey is VUPSNCCNPBBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-26-20(24(29)30)22(32(31)17-10-6-3-7-11-17)25-21(26)16-12-13-18(19(14-16)23(27)28)15-8-4-2-5-9-15/h2-14H,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid?
5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 67703404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).