2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide

C18H20N4O3S — CID 86932554

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
SMILESCn1/c(=N\NC(=O)CN2C(=O)C3CCCCC3C2=O)sc2ccccc21
InChIInChI=1S/C18H20N4O3S/c1-21-13-8-4-5-9-14(13)26-18(21)20-19-15(23)10-22-16(24)11-6-2-3-7-12(11)17(22)25/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,23)/b20-18+
InChIKeyBIFARXQPLZSDTL-CZIZESTLSA-N
MW372.45 g/mol
LogP1.35
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide (PubChem CID 86932554) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
PubChem CID86932554
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
SMILESCn1/c(=N\NC(=O)CN2C(=O)C3CCCCC3C2=O)sc2ccccc21
InChIInChI=1S/C18H20N4O3S/c1-21-13-8-4-5-9-14(13)26-18(21)20-19-15(23)10-22-16(24)11-6-2-3-7-12(11)17(22)25/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,23)/b20-18+
InChIKeyBIFARXQPLZSDTL-CZIZESTLSA-N
XLogP1.35
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]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

N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
CID 129431705
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2-(benzylcarbamoylamino)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 46560431
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 60550823
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide (CID 86932554) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide is Cn1/c(=N\NC(=O)CN2C(=O)C3CCCCC3C2=O)sc2ccccc21.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
The InChIKey is BIFARXQPLZSDTL-CZIZESTLSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-21-13-8-4-5-9-14(13)26-18(21)20-19-15(23)10-22-16(24)11-6-2-3-7-12(11)17(22)25/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,23)/b20-18+.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide has a molecular weight of 372.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide is sourced from PubChem (CID 86932554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).