7-methyl-1,3-benzothiazole-6-carbaldehyde

C9H7NOS — CID 166070015

IUPAC7-methyl-1,3-benzothiazole-6-carbaldehyde
SMILESCc1c(C=O)ccc2ncsc12
InChIInChI=1S/C9H7NOS/c1-6-7(4-11)2-3-8-9(6)12-5-10-8/h2-5H,1H3
InChIKeyRIXURWMSABLIML-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.42
Rot. Bonds1

About 7-methyl-1,3-benzothiazole-6-carbaldehyde

7-methyl-1,3-benzothiazole-6-carbaldehyde (PubChem CID 166070015) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 7-methyl-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name7-methyl-1,3-benzothiazole-6-carbaldehyde
PubChem CID166070015
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name7-methyl-1,3-benzothiazole-6-carbaldehyde
SMILESCc1c(C=O)ccc2ncsc12
InChIInChI=1S/C9H7NOS/c1-6-7(4-11)2-3-8-9(6)12-5-10-8/h2-5H,1H3
InChIKeyRIXURWMSABLIML-UHFFFAOYSA-N
XLogP2.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methyl-1,3-benzothiazole-6-carbaldehyde 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-methyl-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 7-methyl-1,3-benzothiazole-6-carbaldehyde (CID 166070015) is 7-methyl-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 7-methyl-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 7-methyl-1,3-benzothiazole-6-carbaldehyde is Cc1c(C=O)ccc2ncsc12.
What is the InChIKey of 7-methyl-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is RIXURWMSABLIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-6-7(4-11)2-3-8-9(6)12-5-10-8/h2-5H,1H3.
What are the key properties of 7-methyl-1,3-benzothiazole-6-carbaldehyde?
7-methyl-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 177.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 166070015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).