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

C18H17N3O3S — CID 2999852

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-20-13-8-4-5-9-14(13)25-18(20)19-15(22)10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8-9,11-12H,6-7,10H2,1H3/b19-18-
InChIKeyJBKZDICKNKVGEX-HNENSFHCSA-N
MW355.42 g/mol
LogP1.62
Rot. Bonds2

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 2999852) 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-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID2999852
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-20-13-8-4-5-9-14(13)25-18(20)19-15(22)10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8-9,11-12H,6-7,10H2,1H3/b19-18-
InChIKeyJBKZDICKNKVGEX-HNENSFHCSA-N
XLogP1.62
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
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-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (CID 2999852) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is JBKZDICKNKVGEX-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20-13-8-4-5-9-14(13)25-18(20)19-15(22)10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8-9,11-12H,6-7,10H2,1H3/b19-18-.
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 355.42 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 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-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 2999852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).