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2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide

PubChem CID
2142582
Structure
2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide_small.png
Molecular Formula
Synonyms
  • 2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
  • MLS000418857
  • CHEMBL1573626
  • CHEBI:121095
  • HMS2568P22
Molecular Weight
434.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-14
  • Modify:
    2025-01-25
Description
2-[3-(3-acetyl-5-oxo-2-sulfanylidene-4-imidazolidinylidene)-2-oxo-1-indolyl]-N-(3-methylphenyl)acetamide is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide.png

1.2 3D Status

Conformer generation failed at quality control step

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C22H18N4O4S/c1-12-6-5-7-14(10-12)23-17(28)11-25-16-9-4-3-8-15(16)18(21(25)30)19-20(29)24-22(31)26(19)13(2)27/h3-10H,11H2,1-2H3,(H,23,28)(H,24,29,31)/b19-18-
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

LVSZETJUQCVNOM-HNENSFHCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)NC(=S)N4C(=O)C)/C2=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H18N4O4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
434.10487624 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
434.10487624 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
131 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
870
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEBI Ontology

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    2-[3-(3-acetyl-5-oxo-2-sulfanylidene-4-imidazolidinylidene)-2-oxo-1-indolyl]-N-(3-methylphenyl)acetamide
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121095
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS