N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride

C8H5ClN2OS — CID 137226109

IUPACN-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
SMILESON=C(Cl)c1nc2ccccc2s1
InChIInChI=1S/C8H5ClN2OS/c9-7(11-12)8-10-5-3-1-2-4-6(5)13-8/h1-4,12H
InChIKeyCOUPOINFIWABMU-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.67
Rot. Bonds1

About N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride

N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride (PubChem CID 137226109) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride.

Molecular Properties

Compound NameN-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
PubChem CID137226109
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC NameN-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
SMILESON=C(Cl)c1nc2ccccc2s1
InChIInChI=1S/C8H5ClN2OS/c9-7(11-12)8-10-5-3-1-2-4-6(5)13-8/h1-4,12H
InChIKeyCOUPOINFIWABMU-UHFFFAOYSA-N
XLogP2.67
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-2-chloro-1,2-difluoroethenyl]-1,3-benzothiazole
CID 23235042
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
2-[(E)-1-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 7912114

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride?
The IUPAC name of N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride (CID 137226109) is N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride.
What is the SMILES notation for N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride?
The canonical SMILES for N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride is ON=C(Cl)c1nc2ccccc2s1.
What is the InChIKey of N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride?
The InChIKey is COUPOINFIWABMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-7(11-12)8-10-5-3-1-2-4-6(5)13-8/h1-4,12H.
What are the key properties of N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride?
N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride has a molecular weight of 212.66 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride is sourced from PubChem (CID 137226109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).