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

C17H14ClN3O4S — CID 4843154

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H14ClN3O4S/c18-10-1-4-12(5-2-10)26-9-16(23)25-8-15(22)19-11-3-6-13-14(7-11)21-17(24)20-13/h1-7H,8-9H2,(H,19,22)(H2,20,21,24)
InChIKeyBXAQOIYGLLRAKN-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.78
Rot. Bonds6

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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 4843154) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID4843154
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H14ClN3O4S/c18-10-1-4-12(5-2-10)26-9-16(23)25-8-15(22)19-11-3-6-13-14(7-11)21-17(24)20-13/h1-7H,8-9H2,(H,19,22)(H2,20,21,24)
InChIKeyBXAQOIYGLLRAKN-UHFFFAOYSA-N
XLogP2.78
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.78
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-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate (CID 4843154) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(Cl)cc1)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-chlorophenyl)sulfanylacetate?
The InChIKey is BXAQOIYGLLRAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c18-10-1-4-12(5-2-10)26-9-16(23)25-8-15(22)19-11-3-6-13-14(7-11)21-17(24)20-13/h1-7H,8-9H2,(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-chlorophenyl)sulfanylacetate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 391.84 g/mol, XLogP of 2.78, 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-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 4843154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).