2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione

C15H9N3O2S — CID 168518820

IUPAC2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
SMILESNc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1
InChIInChI=1S/C15H9N3O2S/c16-15-17-11-7-8(5-6-12(11)21-15)18-13(19)9-3-1-2-4-10(9)14(18)20/h1-7H,(H2,16,17)
InChIKeyXHMVVUNMRARWMO-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.68
Rot. Bonds1

About 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione

2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione (PubChem CID 168518820) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
PubChem CID168518820
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
SMILESNc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1
InChIInChI=1S/C15H9N3O2S/c16-15-17-11-7-8(5-6-12(11)21-15)18-13(19)9-3-1-2-4-10(9)14(18)20/h1-7H,(H2,16,17)
InChIKeyXHMVVUNMRARWMO-UHFFFAOYSA-N
XLogP2.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940
2-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]isoindole-1,3-dione
CID 143205880
5-(2-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 56717682
2-(3-amino-4-ethylphenyl)isoindole-1,3-dione
CID 60921292
5-(benzenesulfonyl)-1,3-benzothiazol-2-amine
CID 23166449
2-(2-propan-2-yl-3H-benzimidazol-5-yl)isoindole-1,3-dione
CID 168516683
2-[6-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]isoindole-1,3-dione
CID 555038
5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
CID 1026421
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione (CID 168518820) is 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione is Nc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2s1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione?
The InChIKey is XHMVVUNMRARWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c16-15-17-11-7-8(5-6-12(11)21-15)18-13(19)9-3-1-2-4-10(9)14(18)20/h1-7H,(H2,16,17).
What are the key properties of 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione?
2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione has a molecular weight of 295.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 168518820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).