(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid

C11H13N3O3S2 — CID 87804668

IUPAC(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid
SMILESCC(C)=N/N=c1/sc2c(S(=O)(=O)O)cccc2n1C
InChIInChI=1S/C11H13N3O3S2/c1-7(2)12-13-11-14(3)8-5-4-6-9(10(8)18-11)19(15,16)17/h4-6H,1-3H3,(H,15,16,17)/b13-11+
InChIKeyYEJUZBUBRIRPAG-ACCUITESSA-N
MW299.38 g/mol
LogP1.78
Rot. Bonds2

About (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid

(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid (PubChem CID 87804668) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Name(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid
PubChem CID87804668
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid
SMILESCC(C)=N/N=c1/sc2c(S(=O)(=O)O)cccc2n1C
InChIInChI=1S/C11H13N3O3S2/c1-7(2)12-13-11-14(3)8-5-4-6-9(10(8)18-11)19(15,16)17/h4-6H,1-3H3,(H,15,16,17)/b13-11+
InChIKeyYEJUZBUBRIRPAG-ACCUITESSA-N
XLogP1.78
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
CID 620065
3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
CID 91171413
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride
CID 87929457
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
CID 4317148
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 3342037
dibenzothiophene-1,9-disulfonic acid
CID 90970475
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 3244694
2-hydroxy-3-methylbenzenesulfonic acid;pyridine
CID 173174761

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid (CID 87804668) is (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid is CC(C)=N/N=c1/sc2c(S(=O)(=O)O)cccc2n1C.
What is the InChIKey of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is YEJUZBUBRIRPAG-ACCUITESSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-7(2)12-13-11-14(3)8-5-4-6-9(10(8)18-11)19(15,16)17/h4-6H,1-3H3,(H,15,16,17)/b13-11+.
What are the key properties of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid?
(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 299.38 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 87804668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).