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

C18H17N3O3S — CID 3971884

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1
InChIInChI=1S/C18H17N3O3S/c1-10-6-7-13-14(8-10)25-18(19-13)20-15(22)9-21-16(23)11-4-2-3-5-12(11)17(21)24/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,19,20,22)
InChIKeyUETTYXPGSJFIKN-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.49
Rot. Bonds3

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3971884) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID3971884
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1
InChIInChI=1S/C18H17N3O3S/c1-10-6-7-13-14(8-10)25-18(19-13)20-15(22)9-21-16(23)11-4-2-3-5-12(11)17(21)24/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,19,20,22)
InChIKeyUETTYXPGSJFIKN-UHFFFAOYSA-N
XLogP2.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 3971884) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is UETTYXPGSJFIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-6-7-13-14(8-10)25-18(19-13)20-15(22)9-21-16(23)11-4-2-3-5-12(11)17(21)24/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,19,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 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-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3971884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).