5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde

C9H6ClNOS — CID 83885669

IUPAC5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde
SMILESCc1nc2cc(Cl)cc(C=O)c2s1
InChIInChI=1S/C9H6ClNOS/c1-5-11-8-3-7(10)2-6(4-12)9(8)13-5/h2-4H,1H3
InChIKeyHDFOEINJLHHKDM-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.07
Rot. Bonds1

About 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde

5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde (PubChem CID 83885669) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde
PubChem CID83885669
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde
SMILESCc1nc2cc(Cl)cc(C=O)c2s1
InChIInChI=1S/C9H6ClNOS/c1-5-11-8-3-7(10)2-6(4-12)9(8)13-5/h2-4H,1H3
InChIKeyHDFOEINJLHHKDM-UHFFFAOYSA-N
XLogP3.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methyl-1,3-benzothiazol-7-yl)-N-methylmethanamine
CID 83892808
5,7-dichloro-2-methylquinoline-4-carbaldehyde
CID 82449422
7-chloro-5-fluoro-2-methyl-1,3-benzothiazole
CID 130063294
6-chloro-2-methylquinoline-8-carbaldehyde
CID 82573777
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
6-chloro-3-methylbenzimidazole-4-carbaldehyde
CID 83879166
6-chloro-7-fluoro-2-methyl-1,3-benzothiazole
CID 130063292
2-chloro-5-methylthiophene-3-carbaldehyde
CID 83480225
5-chloro-2-(difluoromethyl)benzene-1,3-dicarbaldehyde
CID 171007894
5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130805789
7-chloro-6-methoxy-2-methyl-1,3-benzothiazole
CID 134106377
6-chloro-3-methylquinoxaline-2-carbaldehyde
CID 132512658

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde?
The IUPAC name of 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde (CID 83885669) is 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde.
What is the SMILES notation for 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde?
The canonical SMILES for 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde is Cc1nc2cc(Cl)cc(C=O)c2s1.
What is the InChIKey of 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde?
The InChIKey is HDFOEINJLHHKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c1-5-11-8-3-7(10)2-6(4-12)9(8)13-5/h2-4H,1H3.
What are the key properties of 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde?
5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde has a molecular weight of 211.67 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde is sourced from PubChem (CID 83885669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).