3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate

C12H20N2O4S3 — CID 57356118

IUPAC3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate
SMILESCN1CCSC1=CC=CC1=[N+](C)CCS1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H17N2S2.CH4O4S/c1-12-6-8-14-10(12)4-3-5-11-13(2)7-9-15-11;1-5-6(2,3)4/h3-5H,6-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGWUOMGWFFISCCU-UHFFFAOYSA-M
MW352.50 g/mol
LogP0.94
Rot. Bonds3

About 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate

3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate (PubChem CID 57356118) has the molecular formula C12H20N2O4S3 and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate.

Molecular Properties

Compound Name3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate
PubChem CID57356118
Molecular FormulaC12H20N2O4S3
Molecular Weight352.50 g/mol
Exact Mass352.06
IUPAC Name3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate
SMILESCN1CCSC1=CC=CC1=[N+](C)CCS1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H17N2S2.CH4O4S/c1-12-6-8-14-10(12)4-3-5-11-13(2)7-9-15-11;1-5-6(2,3)4/h3-5H,6-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGWUOMGWFFISCCU-UHFFFAOYSA-M
XLogP0.94
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate?
The IUPAC name of 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate (CID 57356118) is 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate.
What is the SMILES notation for 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate?
The canonical SMILES for 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate is CN1CCSC1=CC=CC1=[N+](C)CCS1.COS(=O)(=O)[O-].
What is the InChIKey of 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate?
The InChIKey is GWUOMGWFFISCCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2S2.CH4O4S/c1-12-6-8-14-10(12)4-3-5-11-13(2)7-9-15-11;1-5-6(2,3)4/h3-5H,6-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate?
3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate has a molecular weight of 352.50 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate is sourced from PubChem (CID 57356118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).