4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid

C24H19N3O5S2 — CID 139233181

IUPAC4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3ccccc3)c(Nc3ccc(C(=O)O)cc3)[nH]c2=S)cc1
InChIInChI=1S/C24H19N3O5S2/c1-15-7-13-19(14-8-15)34(31,32)27-20(21(28)16-5-3-2-4-6-16)22(26-24(27)33)25-18-11-9-17(10-12-18)23(29)30/h2-14,25H,1H3,(H,26,33)(H,29,30)
InChIKeyVRZQNWGIPGRNJH-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.76
Rot. Bonds7

About 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid

4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid (PubChem CID 139233181) has the molecular formula C24H19N3O5S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid
PubChem CID139233181
Molecular FormulaC24H19N3O5S2
Molecular Weight493.57 g/mol
Exact Mass493.08
IUPAC Name4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3ccccc3)c(Nc3ccc(C(=O)O)cc3)[nH]c2=S)cc1
InChIInChI=1S/C24H19N3O5S2/c1-15-7-13-19(14-8-15)34(31,32)27-20(21(28)16-5-3-2-4-6-16)22(26-24(27)33)25-18-11-9-17(10-12-18)23(29)30/h2-14,25H,1H3,(H,26,33)(H,29,30)
InChIKeyVRZQNWGIPGRNJH-UHFFFAOYSA-N
XLogP4.76
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
CID 139233182
[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
CID 139233179
benzoic acid;4-methylbenzoic acid
CID 71272637
[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
CID 102251745
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
CID 158355468
CID 158355468
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 175407920
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid (CID 139233181) is 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid is Cc1ccc(S(=O)(=O)n2c(C(=O)c3ccccc3)c(Nc3ccc(C(=O)O)cc3)[nH]c2=S)cc1.
What is the InChIKey of 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid?
The InChIKey is VRZQNWGIPGRNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S2/c1-15-7-13-19(14-8-15)34(31,32)27-20(21(28)16-5-3-2-4-6-16)22(26-24(27)33)25-18-11-9-17(10-12-18)23(29)30/h2-14,25H,1H3,(H,26,33)(H,29,30).
What are the key properties of 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid?
4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid has a molecular weight of 493.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 139233181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).