ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate

C26H23N3O3S — CID 2807282

IUPACethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN3C(=O)c4ccccc4C32c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-2-32-24(31)18-12-14-20(15-13-18)27-25(33)29-17-16-28-23(30)21-10-6-7-11-22(21)26(28,29)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,27,33)
InChIKeySNBYKLKKLXHXSV-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.23
Rot. Bonds4

About ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate

ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate (PubChem CID 2807282) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate
PubChem CID2807282
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Nameethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN3C(=O)c4ccccc4C32c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-2-32-24(31)18-12-14-20(15-13-18)27-25(33)29-17-16-28-23(30)21-10-6-7-11-22(21)26(28,29)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,27,33)
InChIKeySNBYKLKKLXHXSV-UHFFFAOYSA-N
XLogP4.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
1-(4-fluorobenzoyl)-9b-[3-(methoxyamino)phenyl]-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 143066216
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
9b-(4-chlorophenyl)-1-(2-methoxybenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 118724894
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
CID 1340990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate (CID 2807282) is ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCN3C(=O)c4ccccc4C32c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate?
The InChIKey is SNBYKLKKLXHXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-2-32-24(31)18-12-14-20(15-13-18)27-25(33)29-17-16-28-23(30)21-10-6-7-11-22(21)26(28,29)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,27,33).
What are the key properties of ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate?
ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate has a molecular weight of 457.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 2807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).