[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone

C24H21N3O4S2 — CID 139233182

IUPAC[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
SMILESCOc1ccc(Nc2[nH]c(=S)n(S(=O)(=O)c3ccc(C)cc3)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-16-8-14-20(15-9-16)33(29,30)27-21(22(28)17-6-4-3-5-7-17)23(26-24(27)32)25-18-10-12-19(31-2)13-11-18/h3-15,25H,1-2H3,(H,26,32)
InChIKeyYRJIMKWKMPQKPI-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.07
Rot. Bonds7

About [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone

[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone (PubChem CID 139233182) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
PubChem CID139233182
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
SMILESCOc1ccc(Nc2[nH]c(=S)n(S(=O)(=O)c3ccc(C)cc3)c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-16-8-14-20(15-9-16)33(29,30)27-21(22(28)17-6-4-3-5-7-17)23(26-24(27)32)25-18-10-12-19(31-2)13-11-18/h3-15,25H,1-2H3,(H,26,32)
InChIKeyYRJIMKWKMPQKPI-UHFFFAOYSA-N
XLogP5.07
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-benzoyl-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-5-yl]amino]benzoic acid
CID 139233181
[5-(3-chloroanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone
CID 139233179
2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 3698242
2-amino-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile
CID 141458849
[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
CID 102251745
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
1-(4-methoxyphenyl)sulfonyl-3-N,5-N-diphenylpyrazole-3,5-diamine
CID 121238392
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
N-(2-benzoyl-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829294
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
The IUPAC name of [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone (CID 139233182) is [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone is COc1ccc(Nc2[nH]c(=S)n(S(=O)(=O)c3ccc(C)cc3)c2C(=O)c2ccccc2)cc1.
What is the InChIKey of [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
The InChIKey is YRJIMKWKMPQKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-16-8-14-20(15-9-16)33(29,30)27-21(22(28)17-6-4-3-5-7-17)23(26-24(27)32)25-18-10-12-19(31-2)13-11-18/h3-15,25H,1-2H3,(H,26,32).
What are the key properties of [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone?
[5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone has a molecular weight of 479.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyanilino)-3-(4-methylphenyl)sulfonyl-2-sulfanylidene-1H-imidazol-4-yl]-phenylmethanone is sourced from PubChem (CID 139233182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).