2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C19H21N3O4S — CID 24980390

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1
InChIInChI=1S/C19H21N3O4S/c1-2-26-11-7-8-14-15(9-11)27-19(20-14)21-16(23)10-22-17(24)12-5-3-4-6-13(12)18(22)25/h7-9,12-13H,2-6,10H2,1H3,(H,20,21,23)
InChIKeyXSFURZOKOSZRHN-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.81
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 24980390) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID24980390
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1
InChIInChI=1S/C19H21N3O4S/c1-2-26-11-7-8-14-15(9-11)27-19(20-14)21-16(23)10-22-17(24)12-5-3-4-6-13(12)18(22)25/h7-9,12-13H,2-6,10H2,1H3,(H,20,21,23)
InChIKeyXSFURZOKOSZRHN-UHFFFAOYSA-N
XLogP2.81
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 24980390) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is XSFURZOKOSZRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-2-26-11-7-8-14-15(9-11)27-19(20-14)21-16(23)10-22-17(24)12-5-3-4-6-13(12)18(22)25/h7-9,12-13H,2-6,10H2,1H3,(H,20,21,23).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 387.46 g/mol, XLogP of 2.81, 5 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-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 24980390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).