3-methyl-2H-1,3-benzothiazole-2-carbaldehyde

C9H9NOS — CID 174407805

IUPAC3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
SMILESCN1c2ccccc2SC1C=O
InChIInChI=1S/C9H9NOS/c1-10-7-4-2-3-5-8(7)12-9(10)6-11/h2-6,9H,1H3
InChIKeyMBZDANGRHBUREI-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.75
Rot. Bonds1

About 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde

3-methyl-2H-1,3-benzothiazole-2-carbaldehyde (PubChem CID 174407805) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
PubChem CID174407805
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
SMILESCN1c2ccccc2SC1C=O
InChIInChI=1S/C9H9NOS/c1-10-7-4-2-3-5-8(7)12-9(10)6-11/h2-6,9H,1H3
InChIKeyMBZDANGRHBUREI-UHFFFAOYSA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.75
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

3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
CID 87189009
4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 175771585
4-[2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 174784632
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride
CID 173336628
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
3-methyl-2-[(1-phenylquinolin-4-ylidene)methyl]-2H-1,3-benzothiazole
CID 54317516
(2Z)-3-methyl-2-[(2E)-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]butylidene]-1,3-benzothiazole;hydroiodide
CID 170844409
(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
CID 174635092
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
CID 74409607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde (CID 174407805) is 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde is CN1c2ccccc2SC1C=O.
What is the InChIKey of 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is MBZDANGRHBUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-10-7-4-2-3-5-8(7)12-9(10)6-11/h2-6,9H,1H3.
What are the key properties of 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde?
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 179.24 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 174407805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).