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

C9H7NOS — CID 166070026

IUPAC4-methyl-1,3-benzothiazole-6-carbaldehyde
SMILESCc1cc(C=O)cc2scnc12
InChIInChI=1S/C9H7NOS/c1-6-2-7(4-11)3-8-9(6)10-5-12-8/h2-5H,1H3
InChIKeyAAEXXYGYPDISHO-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.42
Rot. Bonds1

About 4-methyl-1,3-benzothiazole-6-carbaldehyde

4-methyl-1,3-benzothiazole-6-carbaldehyde (PubChem CID 166070026) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 4-methyl-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1,3-benzothiazole-6-carbaldehyde
PubChem CID166070026
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name4-methyl-1,3-benzothiazole-6-carbaldehyde
SMILESCc1cc(C=O)cc2scnc12
InChIInChI=1S/C9H7NOS/c1-6-2-7(4-11)3-8-9(6)10-5-12-8/h2-5H,1H3
InChIKeyAAEXXYGYPDISHO-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 4-methyl-1,3-benzothiazole-6-carbaldehyde (CID 166070026) is 4-methyl-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 4-methyl-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 4-methyl-1,3-benzothiazole-6-carbaldehyde is Cc1cc(C=O)cc2scnc12.
What is the InChIKey of 4-methyl-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is AAEXXYGYPDISHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-6-2-7(4-11)3-8-9(6)10-5-12-8/h2-5H,1H3.
What are the key properties of 4-methyl-1,3-benzothiazole-6-carbaldehyde?
4-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 4-methyl-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 166070026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).