potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate

C8H8KN3O3S2 — CID 102268613

IUPACpotassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate
SMILESCn1/c(=N\N)sc2cccc(S(=O)(=O)[O-])c21.[K+]
InChIInChI=1S/C8H9N3O3S2.K/c1-11-7-5(15-8(11)10-9)3-2-4-6(7)16(12,13)14;/h2-4H,9H2,1H3,(H,12,13,14);/q;+1/p-1/b10-8+;
InChIKeySJLBLAQMFIBXGZ-VRTOBVRTSA-M
MW297.40 g/mol
LogP-3.08
Rot. Bonds1

About potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate

potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate (PubChem CID 102268613) has the molecular formula C8H8KN3O3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate.

Molecular Properties

Compound Namepotassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate
PubChem CID102268613
Molecular FormulaC8H8KN3O3S2
Molecular Weight297.40 g/mol
Exact Mass296.96
IUPAC Namepotassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate
SMILESCn1/c(=N\N)sc2cccc(S(=O)(=O)[O-])c21.[K+]
InChIInChI=1S/C8H9N3O3S2.K/c1-11-7-5(15-8(11)10-9)3-2-4-6(7)16(12,13)14;/h2-4H,9H2,1H3,(H,12,13,14);/q;+1/p-1/b10-8+;
InChIKeySJLBLAQMFIBXGZ-VRTOBVRTSA-M
XLogP-3.08
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;propanal
CID 175534018
(2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-5-sulfonyl fluoride
CID 6167748
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-chlorothiophene-2-sulfonamide
CID 16938352
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937518
8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride
CID 87929457
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938154
(NZ)-N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16936970
(3-methyl-4,5-diphenyl-1,3-thiazol-2-ylidene)hydrazine
CID 69115003
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126959
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5224044
2-fluoro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151133
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209

Frequently Asked Questions

What is the IUPAC name of potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate?
The IUPAC name of potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate (CID 102268613) is potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate.
What is the SMILES notation for potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate?
The canonical SMILES for potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate is Cn1/c(=N\N)sc2cccc(S(=O)(=O)[O-])c21.[K+].
What is the InChIKey of potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate?
The InChIKey is SJLBLAQMFIBXGZ-VRTOBVRTSA-M. The full InChI is InChI=1S/C8H9N3O3S2.K/c1-11-7-5(15-8(11)10-9)3-2-4-6(7)16(12,13)14;/h2-4H,9H2,1H3,(H,12,13,14);/q;+1/p-1/b10-8+;.
What are the key properties of potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate?
potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate has a molecular weight of 297.40 g/mol, XLogP of -3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2E)-2-hydrazinylidene-3-methyl-1,3-benzothiazole-4-sulfonate is sourced from PubChem (CID 102268613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).