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

C18H17N3O4S — CID 8892358

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C18H17N3O4S/c1-11-2-5-13(6-3-11)26-10-17(23)25-9-16(22)19-12-4-7-14-15(8-12)21-18(24)20-14/h2-8H,9-10H2,1H3,(H,19,22)(H2,20,21,24)
InChIKeySCNWSQYTYPHXDX-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.44
Rot. Bonds6

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 8892358) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID8892358
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C18H17N3O4S/c1-11-2-5-13(6-3-11)26-10-17(23)25-9-16(22)19-12-4-7-14-15(8-12)21-18(24)20-14/h2-8H,9-10H2,1H3,(H,19,22)(H2,20,21,24)
InChIKeySCNWSQYTYPHXDX-UHFFFAOYSA-N
XLogP2.44
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate (CID 8892358) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is SCNWSQYTYPHXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-2-5-13(6-3-11)26-10-17(23)25-9-16(22)19-12-4-7-14-15(8-12)21-18(24)20-14/h2-8H,9-10H2,1H3,(H,19,22)(H2,20,21,24).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 371.42 g/mol, XLogP of 2.44, 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-methylphenyl)sulfanylacetate is sourced from PubChem (CID 8892358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).