2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide

C12H8ClN4OS+ — CID 166006222

IUPAC2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[n+]1ccccn1)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C12H7ClN4OS/c13-12-15-9-4-3-8(7-10(9)19-12)11(18)16-17-6-2-1-5-14-17/h1-7H/p+1
InChIKeyZFJDEBUONJRLAZ-UHFFFAOYSA-O
MW291.74 g/mol
LogP2.02
Rot. Bonds2

About 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide

2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 166006222) has the molecular formula C12H8ClN4OS+ and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID166006222
Molecular FormulaC12H8ClN4OS+
Molecular Weight291.74 g/mol
Exact Mass291.01
IUPAC Name2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[n+]1ccccn1)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C12H7ClN4OS/c13-12-15-9-4-3-8(7-10(9)19-12)11(18)16-17-6-2-1-5-14-17/h1-7H/p+1
InChIKeyZFJDEBUONJRLAZ-UHFFFAOYSA-O
XLogP2.02
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide
CID 24728645
2-chloro-N-[(1-propan-2-ylpyrrol-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 100788064
2-chloro-N-cyclopentyl-1,3-benzothiazole-5-carboxamide
CID 100786731
2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787501
2-chloro-N-(furan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 100786923
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369
2-amino-N-pyrimidin-2-yl-1,3-benzothiazole-6-carboxamide
CID 60719150
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide (CID 166006222) is 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide is O=C(N[n+]1ccccn1)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZFJDEBUONJRLAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H7ClN4OS/c13-12-15-9-4-3-8(7-10(9)19-12)11(18)16-17-6-2-1-5-14-17/h1-7H/p+1.
What are the key properties of 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide?
2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 291.74 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 166006222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).