2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione

C15H13N3O2S — CID 87941436

IUPAC2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione
SMILESNc1nc2c(s1)CCCC2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13N3O2S/c16-15-17-12-10(6-3-7-11(12)21-15)18-13(19)8-4-1-2-5-9(8)14(18)20/h1-2,4-5,10H,3,6-7H2,(H2,16,17)
InChIKeyGMPVAWPASZGRLV-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.40
Rot. Bonds1

About 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione

2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione (PubChem CID 87941436) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione
PubChem CID87941436
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione
SMILESNc1nc2c(s1)CCCC2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13N3O2S/c16-15-17-12-10(6-3-7-11(12)21-15)18-13(19)8-4-1-2-5-9(8)14(18)20/h1-2,4-5,10H,3,6-7H2,(H2,16,17)
InChIKeyGMPVAWPASZGRLV-UHFFFAOYSA-N
XLogP2.40
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione (CID 87941436) is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione is Nc1nc2c(s1)CCCC2N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione?
The InChIKey is GMPVAWPASZGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-15-17-12-10(6-3-7-11(12)21-15)18-13(19)8-4-1-2-5-9(8)14(18)20/h1-2,4-5,10H,3,6-7H2,(H2,16,17).
What are the key properties of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione?
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione has a molecular weight of 299.35 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 87941436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).