7,7a-dihydro-1,2-benzothiazol-3-one

C7H7NOS — CID 89335895

IUPAC7,7a-dihydro-1,2-benzothiazol-3-one
SMILESO=C1NSC2CC=CC=C12
InChIInChI=1S/C7H7NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-3,6H,4H2,(H,8,9)
InChIKeyFRBRPSWLZZFRNZ-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.02
Rot. Bonds

About 7,7a-dihydro-1,2-benzothiazol-3-one

7,7a-dihydro-1,2-benzothiazol-3-one (PubChem CID 89335895) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 7,7a-dihydro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7,7a-dihydro-1,2-benzothiazol-3-one
PubChem CID89335895
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name7,7a-dihydro-1,2-benzothiazol-3-one
SMILESO=C1NSC2CC=CC=C12
InChIInChI=1S/C7H7NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-3,6H,4H2,(H,8,9)
InChIKeyFRBRPSWLZZFRNZ-UHFFFAOYSA-N
XLogP1.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7a-dihydro-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-1,2-benzothiazol-3-one?
The IUPAC name of 7,7a-dihydro-1,2-benzothiazol-3-one (CID 89335895) is 7,7a-dihydro-1,2-benzothiazol-3-one.
What is the SMILES notation for 7,7a-dihydro-1,2-benzothiazol-3-one?
The canonical SMILES for 7,7a-dihydro-1,2-benzothiazol-3-one is O=C1NSC2CC=CC=C12.
What is the InChIKey of 7,7a-dihydro-1,2-benzothiazol-3-one?
The InChIKey is FRBRPSWLZZFRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-3,6H,4H2,(H,8,9).
What are the key properties of 7,7a-dihydro-1,2-benzothiazol-3-one?
7,7a-dihydro-1,2-benzothiazol-3-one has a molecular weight of 153.21 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-1,2-benzothiazol-3-one is sourced from PubChem (CID 89335895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).