[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

C19H17N3O4S — CID 4843520

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C19H17N3O4S/c1-27-14-6-2-12(3-7-14)4-9-18(24)26-11-17(23)20-13-5-8-15-16(10-13)22-19(25)21-15/h2-10H,11H2,1H3,(H,20,23)(H2,21,22,25)
InChIKeyNIRZUUDSEDHWFR-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.77
Rot. Bonds6

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 4843520) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID4843520
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C19H17N3O4S/c1-27-14-6-2-12(3-7-14)4-9-18(24)26-11-17(23)20-13-5-8-15-16(10-13)22-19(25)21-15/h2-10H,11H2,1H3,(H,20,23)(H2,21,22,25)
InChIKeyNIRZUUDSEDHWFR-UHFFFAOYSA-N
XLogP2.77
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (CID 4843520) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(C=CC(=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] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is NIRZUUDSEDHWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-27-14-6-2-12(3-7-14)4-9-18(24)26-11-17(23)20-13-5-8-15-16(10-13)22-19(25)21-15/h2-10H,11H2,1H3,(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] 3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 383.43 g/mol, XLogP of 2.77, 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] 3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 4843520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).