disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate

C8H9NNa2O6S3 — CID 155663630

IUPACdisodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate
SMILESC=Cc1sc(CC(S(=O)(=O)[O-])S(=O)(=O)[O-])nc1C.[Na+].[Na+]
InChIInChI=1S/C8H11NO6S3.2Na/c1-3-6-5(2)9-7(16-6)4-8(17(10,11)12)18(13,14)15;;/h3,8H,1,4H2,2H3,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2
InChIKeyGFKXXZZCGJPHOA-UHFFFAOYSA-L
MW357.34 g/mol
LogP-5.94
Rot. Bonds5

About disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate

disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate (PubChem CID 155663630) has the molecular formula C8H9NNa2O6S3 and a molecular weight of 357.34 g/mol. Its IUPAC name is disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate.

Molecular Properties

Compound Namedisodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate
PubChem CID155663630
Molecular FormulaC8H9NNa2O6S3
Molecular Weight357.34 g/mol
Exact Mass356.94
IUPAC Namedisodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate
SMILESC=Cc1sc(CC(S(=O)(=O)[O-])S(=O)(=O)[O-])nc1C.[Na+].[Na+]
InChIInChI=1S/C8H11NO6S3.2Na/c1-3-6-5(2)9-7(16-6)4-8(17(10,11)12)18(13,14)15;;/h3,8H,1,4H2,2H3,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2
InChIKeyGFKXXZZCGJPHOA-UHFFFAOYSA-L
XLogP-5.94
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-5.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate 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

ethane;5-ethenyl-4-methyl-1,3-thiazol-2-amine
CID 177047215
1-(4,5-dimethyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103454583
4-methyl-5-methylsulfonyl-1,3-thiazol-2-amine
CID 91306499
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methoxy-4-methylpentan-2-amine
CID 103028643
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanol
CID 115826140
1-cyclopropyl-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanol
CID 65168478
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylpropan-2-amine
CID 64989566
ethane;5-ethenyl-4-(1-methoxyethenyl)-2-methyl-1,3-thiazole
CID 178049225
1-chloro-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1,1-difluoropropan-2-ol
CID 112575426
2-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]acetonitrile
CID 82426538
4,5-dimethyl-2-[[methyl(sulfamoyl)amino]methyl]-1,3-thiazole
CID 164661711
4,5-dimethyl-1,3-thiazole-2-sulfonate
CID 7103197

Frequently Asked Questions

What is the IUPAC name of disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate?
The IUPAC name of disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate (CID 155663630) is disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate.
What is the SMILES notation for disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate?
The canonical SMILES for disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate is C=Cc1sc(CC(S(=O)(=O)[O-])S(=O)(=O)[O-])nc1C.[Na+].[Na+].
What is the InChIKey of disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate?
The InChIKey is GFKXXZZCGJPHOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11NO6S3.2Na/c1-3-6-5(2)9-7(16-6)4-8(17(10,11)12)18(13,14)15;;/h3,8H,1,4H2,2H3,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate?
disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate has a molecular weight of 357.34 g/mol, XLogP of -5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(5-ethenyl-4-methyl-1,3-thiazol-2-yl)ethane-1,1-disulfonate is sourced from PubChem (CID 155663630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).