4-amino-1,2-benzothiazol-3-one

C7H6N2OS — CID 67635988

IUPAC4-amino-1,2-benzothiazol-3-one
SMILESNc1cccc2s[nH]c(=O)c12
InChIInChI=1S/C7H6N2OS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,8H2,(H,9,10)
InChIKeyVTYLPJPNDHNHQN-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.17
Rot. Bonds

About 4-amino-1,2-benzothiazol-3-one

4-amino-1,2-benzothiazol-3-one (PubChem CID 67635988) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 4-amino-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-amino-1,2-benzothiazol-3-one
PubChem CID67635988
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name4-amino-1,2-benzothiazol-3-one
SMILESNc1cccc2s[nH]c(=O)c12
InChIInChI=1S/C7H6N2OS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,8H2,(H,9,10)
InChIKeyVTYLPJPNDHNHQN-UHFFFAOYSA-N
XLogP1.17
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-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

Related Compounds

CID 64789
CID 64789
CID 734839
CID 734839
CID 16206280
CID 16206280
CID 9877475
CID 9877475
CID 21794366
CID 21794366
CID 22061190
CID 22061190
CID 125514389
CID 125514389
CID 611117
CID 611117
CID 125514310
CID 125514310
CID 19779124
CID 19779124
CID 22323997
CID 22323997
CID 54522754
CID 54522754

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,2-benzothiazol-3-one?
The IUPAC name of 4-amino-1,2-benzothiazol-3-one (CID 67635988) is 4-amino-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-amino-1,2-benzothiazol-3-one?
The canonical SMILES for 4-amino-1,2-benzothiazol-3-one is Nc1cccc2s[nH]c(=O)c12.
What is the InChIKey of 4-amino-1,2-benzothiazol-3-one?
The InChIKey is VTYLPJPNDHNHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,8H2,(H,9,10).
What are the key properties of 4-amino-1,2-benzothiazol-3-one?
4-amino-1,2-benzothiazol-3-one has a molecular weight of 166.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,2-benzothiazol-3-one is sourced from PubChem (CID 67635988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).