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

C8H6ClNOS — CID 87189009

IUPAC3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
SMILESO=CC1Sc2ccccc2N1Cl
InChIInChI=1S/C8H6ClNOS/c9-10-6-3-1-2-4-7(6)12-8(10)5-11/h1-5,8H
InChIKeyXMSMNXYAHCXPAS-UHFFFAOYSA-N
MW199.66 g/mol
LogP2.28
Rot. Bonds1

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

3-chloro-2H-1,3-benzothiazole-2-carbaldehyde (PubChem CID 87189009) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
PubChem CID87189009
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
SMILESO=CC1Sc2ccccc2N1Cl
InChIInChI=1S/C8H6ClNOS/c9-10-6-3-1-2-4-7(6)12-8(10)5-11/h1-5,8H
InChIKeyXMSMNXYAHCXPAS-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
2-chloro-4-hydroxy-1,4-benzothiazin-3-one
CID 10059146
3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde
CID 174782164
2-[(2-chloro-1-methylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydrochloride
CID 173336628
phenothiazine-10-carbaldehyde
CID 11138870
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde
CID 174419304
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
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
CID 74409607
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
9H-thioxanthene-9-carbaldehyde
CID 19958681

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde (CID 87189009) is 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde is O=CC1Sc2ccccc2N1Cl.
What is the InChIKey of 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is XMSMNXYAHCXPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c9-10-6-3-1-2-4-7(6)12-8(10)5-11/h1-5,8H.
What are the key properties of 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde?
3-chloro-2H-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 199.66 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2H-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 87189009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).