azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate

C19H23N5O3S3 — CID 91195331

IUPACazanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate
SMILESCCn1c(=NN=c2sc3cc(S(=O)(=O)[O-])ccc3n2CC)sc2cc(C)ccc21.[NH4+]
InChIInChI=1S/C19H20N4O3S3.H3N/c1-4-22-14-8-6-12(3)10-16(14)27-18(22)20-21-19-23(5-2)15-9-7-13(29(24,25)26)11-17(15)28-19;/h6-11H,4-5H2,1-3H3,(H,24,25,26);1H3
InChIKeyHFKPEDGAJYWKIW-UHFFFAOYSA-N
MW465.63 g/mol
LogP3.76
Rot. Bonds4

About azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate

azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate (PubChem CID 91195331) has the molecular formula C19H23N5O3S3 and a molecular weight of 465.63 g/mol. Its IUPAC name is azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate.

Molecular Properties

Compound Nameazanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate
PubChem CID91195331
Molecular FormulaC19H23N5O3S3
Molecular Weight465.63 g/mol
Exact Mass465.10
IUPAC Nameazanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate
SMILESCCn1c(=NN=c2sc3cc(S(=O)(=O)[O-])ccc3n2CC)sc2cc(C)ccc21.[NH4+]
InChIInChI=1S/C19H20N4O3S3.H3N/c1-4-22-14-8-6-12(3)10-16(14)27-18(22)20-21-19-23(5-2)15-9-7-13(29(24,25)26)11-17(15)28-19;/h6-11H,4-5H2,1-3H3,(H,24,25,26);1H3
InChIKeyHFKPEDGAJYWKIW-UHFFFAOYSA-N
XLogP3.76
TPSA128.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate 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

[(2E)-3-ethyl-2-[(E)-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59046720
amino 2-[(6-aminooxysulfonyl-3-ethyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-3-ethyl-1,3-benzothiazole-6-sulfonate
CID 591304
[3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid
CID 57111806
N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
CID 4051538
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 3689180
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione
CID 88892926
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257

Frequently Asked Questions

What is the IUPAC name of azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate?
The IUPAC name of azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate (CID 91195331) is azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate.
What is the SMILES notation for azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate?
The canonical SMILES for azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate is CCn1c(=NN=c2sc3cc(S(=O)(=O)[O-])ccc3n2CC)sc2cc(C)ccc21.[NH4+].
What is the InChIKey of azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate?
The InChIKey is HFKPEDGAJYWKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3.H3N/c1-4-22-14-8-6-12(3)10-16(14)27-18(22)20-21-19-23(5-2)15-9-7-13(29(24,25)26)11-17(15)28-19;/h6-11H,4-5H2,1-3H3,(H,24,25,26);1H3.
What are the key properties of azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate?
azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate has a molecular weight of 465.63 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-ethyl-2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 91195331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).