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

C18H17N3O3S — CID 3947440

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2sc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)nc12
InChIInChI=1S/C18H17N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8,11-12H,6-7,9H2,1H3,(H,19,20,22)
InChIKeyAWCQWAIIMKDLAK-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.49
Rot. Bonds3

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3947440) 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-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID3947440
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2sc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)nc12
InChIInChI=1S/C18H17N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8,11-12H,6-7,9H2,1H3,(H,19,20,22)
InChIKeyAWCQWAIIMKDLAK-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-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (CID 3947440) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-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-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1cccc2sc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)nc12.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AWCQWAIIMKDLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8,11-12H,6-7,9H2,1H3,(H,19,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-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-(4-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3947440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).