[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C18H16BrN3O4S — CID 4842897

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16BrN3O4S/c1-10-6-11(19)2-5-15(10)27-9-17(24)26-8-16(23)20-12-3-4-13-14(7-12)22-18(25)21-13/h2-7H,8-9H2,1H3,(H,20,23)(H2,21,22,25)
InChIKeyWBPIJTYMPGJLKY-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.20
Rot. Bonds6

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 4842897) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID4842897
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16BrN3O4S/c1-10-6-11(19)2-5-15(10)27-9-17(24)26-8-16(23)20-12-3-4-13-14(7-12)22-18(25)21-13/h2-7H,8-9H2,1H3,(H,20,23)(H2,21,22,25)
InChIKeyWBPIJTYMPGJLKY-UHFFFAOYSA-N
XLogP3.20
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24981886
[2-[(6-Bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 16283171
[2-[(2-Fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 24355067
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 8395246
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 8395247
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 8892358
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957418
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977146
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977151
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994992

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 4842897) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is WBPIJTYMPGJLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-10-6-11(19)2-5-15(10)27-9-17(24)26-8-16(23)20-12-3-4-13-14(7-12)22-18(25)21-13/h2-7H,8-9H2,1H3,(H,20,23)(H2,21,22,25).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 450.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 4842897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).