2H-1,3-benzothiazol-4-imine

C7H6N2S — CID 158765669

IUPAC2H-1,3-benzothiazol-4-imine
SMILES[H]/N=C1\C=CC=C2SCN=C21
InChIInChI=1S/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-3,8H,4H2/b8-5+
InChIKeyIPFNVMYSKKOLIM-VMPITWQZSA-N
MW150.21 g/mol
LogP1.61
Rot. Bonds

About 2H-1,3-benzothiazol-4-imine

2H-1,3-benzothiazol-4-imine (PubChem CID 158765669) has the molecular formula C7H6N2S and a molecular weight of 150.21 g/mol. Its IUPAC name is 2H-1,3-benzothiazol-4-imine.

Molecular Properties

Compound Name2H-1,3-benzothiazol-4-imine
PubChem CID158765669
Molecular FormulaC7H6N2S
Molecular Weight150.21 g/mol
Exact Mass150.03
IUPAC Name2H-1,3-benzothiazol-4-imine
SMILES[H]/N=C1\C=CC=C2SCN=C21
InChIInChI=1S/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-3,8H,4H2/b8-5+
InChIKeyIPFNVMYSKKOLIM-VMPITWQZSA-N
XLogP1.61
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-1,3-benzothiazol-4-imine?
The IUPAC name of 2H-1,3-benzothiazol-4-imine (CID 158765669) is 2H-1,3-benzothiazol-4-imine.
What is the SMILES notation for 2H-1,3-benzothiazol-4-imine?
The canonical SMILES for 2H-1,3-benzothiazol-4-imine is [H]/N=C1\C=CC=C2SCN=C21.
What is the InChIKey of 2H-1,3-benzothiazol-4-imine?
The InChIKey is IPFNVMYSKKOLIM-VMPITWQZSA-N. The full InChI is InChI=1S/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-3,8H,4H2/b8-5+.
What are the key properties of 2H-1,3-benzothiazol-4-imine?
2H-1,3-benzothiazol-4-imine has a molecular weight of 150.21 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-benzothiazol-4-imine is sourced from PubChem (CID 158765669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).