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

C19H19N3O4S — CID 24981886

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C
InChIInChI=1S/C19H19N3O4S/c1-11-3-5-14(7-12(11)2)27-10-18(24)26-9-17(23)20-13-4-6-15-16(8-13)22-19(25)21-15/h3-8H,9-10H2,1-2H3,(H,20,23)(H2,21,22,25)
InChIKeyTVIOKZPHFPNHCA-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.75
Rot. Bonds6

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 24981886) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID24981886
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C
InChIInChI=1S/C19H19N3O4S/c1-11-3-5-14(7-12(11)2)27-10-18(24)26-9-17(23)20-13-4-6-15-16(8-13)22-19(25)21-15/h3-8H,9-10H2,1-2H3,(H,20,23)(H2,21,22,25)
InChIKeyTVIOKZPHFPNHCA-UHFFFAOYSA-N
XLogP2.75
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4842897
2-[(2-methylphenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 24247977
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977583
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977587
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6217978
2-[(4-methylphenyl)sulfanyl]-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetamide
CID 2992824
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4843520
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352516
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352517
[2-(3-Acetamidoanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352528
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352738
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596420

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 24981886) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is TVIOKZPHFPNHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-11-3-5-14(7-12(11)2)27-10-18(24)26-9-17(23)20-13-4-6-15-16(8-13)22-19(25)21-15/h3-8H,9-10H2,1-2H3,(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-(3,4-dimethylphenyl)sulfanylacetate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 385.45 g/mol, XLogP of 2.75, 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-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24981886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).