3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

C24H21N3O4S — CID 3134466

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(N4C(=O)C5CC=CCC5C4=O)c3)sc2c1
InChIInChI=1S/C24H21N3O4S/c1-2-31-16-10-11-19-20(13-16)32-24(25-19)26-21(28)14-6-5-7-15(12-14)27-22(29)17-8-3-4-9-18(17)23(27)30/h3-7,10-13,17-18H,2,8-9H2,1H3,(H,25,26,28)
InChIKeyGHUCWSGWAPEYKG-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.40
Rot. Bonds5

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3134466) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID3134466
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(N4C(=O)C5CC=CCC5C4=O)c3)sc2c1
InChIInChI=1S/C24H21N3O4S/c1-2-31-16-10-11-19-20(13-16)32-24(25-19)26-21(28)14-6-5-7-15(12-14)27-22(29)17-8-3-4-9-18(17)23(27)30/h3-7,10-13,17-18H,2,8-9H2,1H3,(H,25,26,28)
InChIKeyGHUCWSGWAPEYKG-UHFFFAOYSA-N
XLogP4.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 8883299
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 24592574
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylbenzimidazole-5-carboxamide
CID 121080183
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 3134466) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc2nc(NC(=O)c3cccc(N4C(=O)C5CC=CCC5C4=O)c3)sc2c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is GHUCWSGWAPEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-2-31-16-10-11-19-20(13-16)32-24(25-19)26-21(28)14-6-5-7-15(12-14)27-22(29)17-8-3-4-9-18(17)23(27)30/h3-7,10-13,17-18H,2,8-9H2,1H3,(H,25,26,28).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 447.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3134466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).