5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole

C19H18N2O3S2 — CID 6549929

IUPAC5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole
SMILESCc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SC[C@@H]2CO2)cc1
InChIInChI=1S/C19H18N2O3S2/c1-13-7-9-16(10-8-13)26(22,23)19-18(25-12-15-11-24-15)20-17(21-19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyATLBKUQMCNLOPD-HNNXBMFYSA-N
MW386.50 g/mol
LogP3.71
Rot. Bonds6

About 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole

5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole (PubChem CID 6549929) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole
PubChem CID6549929
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole
SMILESCc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SC[C@@H]2CO2)cc1
InChIInChI=1S/C19H18N2O3S2/c1-13-7-9-16(10-8-13)26(22,23)19-18(25-12-15-11-24-15)20-17(21-19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyATLBKUQMCNLOPD-HNNXBMFYSA-N
XLogP3.71
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole (CID 6549929) is 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole is Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SC[C@@H]2CO2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole?
The InChIKey is ATLBKUQMCNLOPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-13-7-9-16(10-8-13)26(22,23)19-18(25-12-15-11-24-15)20-17(21-19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole?
5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole has a molecular weight of 386.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-4-[[(2S)-oxiran-2-yl]methylsulfanyl]-2-phenyl-1H-imidazole is sourced from PubChem (CID 6549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).