2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

C19H18N4O3S — CID 46411627

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C19H18N4O3S/c24-16(11-23-17(25)14-6-1-2-7-15(14)18(23)26)21-12-4-3-5-13(10-12)22-9-8-20-19(22)27/h1-5,8-10,14-15H,6-7,11H2,(H,20,27)(H,21,24)
InChIKeyDZGRGBFDEAIZDJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.42
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide (PubChem CID 46411627) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
PubChem CID46411627
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C19H18N4O3S/c24-16(11-23-17(25)14-6-1-2-7-15(14)18(23)26)21-12-4-3-5-13(10-12)22-9-8-20-19(22)27/h1-5,8-10,14-15H,6-7,11H2,(H,20,27)(H,21,24)
InChIKeyDZGRGBFDEAIZDJ-UHFFFAOYSA-N
XLogP2.42
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-acetamido-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 99782690
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8543298
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 99812268
2-(1H-indol-3-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 38781899
3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 25337492
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55719787
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide (CID 46411627) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cccc(-n2cc[nH]c2=S)c1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The InChIKey is DZGRGBFDEAIZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-16(11-23-17(25)14-6-1-2-7-15(14)18(23)26)21-12-4-3-5-13(10-12)22-9-8-20-19(22)27/h1-5,8-10,14-15H,6-7,11H2,(H,20,27)(H,21,24).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide has a molecular weight of 382.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 46411627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).