(2-methyl-1,3-benzothiazol-7-yl)methanimine

C9H8N2S — CID 135395748

IUPAC(2-methyl-1,3-benzothiazol-7-yl)methanimine
SMILES[H]/N=C/c1cccc2nc(C)sc12
InChIInChI=1S/C9H8N2S/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h2-5,10H,1H3/b10-5+
InChIKeyNKQVFWXDBLXPQH-BJMVGYQFSA-N
MW176.24 g/mol
LogP2.60
Rot. Bonds1

About (2-methyl-1,3-benzothiazol-7-yl)methanimine

(2-methyl-1,3-benzothiazol-7-yl)methanimine (PubChem CID 135395748) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-7-yl)methanimine.

Molecular Properties

Compound Name(2-methyl-1,3-benzothiazol-7-yl)methanimine
PubChem CID135395748
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name(2-methyl-1,3-benzothiazol-7-yl)methanimine
SMILES[H]/N=C/c1cccc2nc(C)sc12
InChIInChI=1S/C9H8N2S/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h2-5,10H,1H3/b10-5+
InChIKeyNKQVFWXDBLXPQH-BJMVGYQFSA-N
XLogP2.60
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-7-yl)methanimine?
The IUPAC name of (2-methyl-1,3-benzothiazol-7-yl)methanimine (CID 135395748) is (2-methyl-1,3-benzothiazol-7-yl)methanimine.
What is the SMILES notation for (2-methyl-1,3-benzothiazol-7-yl)methanimine?
The canonical SMILES for (2-methyl-1,3-benzothiazol-7-yl)methanimine is [H]/N=C/c1cccc2nc(C)sc12.
What is the InChIKey of (2-methyl-1,3-benzothiazol-7-yl)methanimine?
The InChIKey is NKQVFWXDBLXPQH-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H8N2S/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h2-5,10H,1H3/b10-5+.
What are the key properties of (2-methyl-1,3-benzothiazol-7-yl)methanimine?
(2-methyl-1,3-benzothiazol-7-yl)methanimine has a molecular weight of 176.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzothiazol-7-yl)methanimine is sourced from PubChem (CID 135395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).