2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate

C6H11NO4S — CID 90480238

IUPAC2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate
SMILESCc1csc[n+]1CC(=O)[O-].O.O
InChIInChI=1S/C6H7NO2S.2H2O/c1-5-3-10-4-7(5)2-6(8)9;;/h3-4H,2H2,1H3;2*1H2
InChIKeyWTZAUSXNSUSFHX-UHFFFAOYSA-N
MW193.22 g/mol
LogP-2.56
Rot. Bonds2

About 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate

2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate (PubChem CID 90480238) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate
PubChem CID90480238
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate
SMILESCc1csc[n+]1CC(=O)[O-].O.O
InChIInChI=1S/C6H7NO2S.2H2O/c1-5-3-10-4-7(5)2-6(8)9;;/h3-4H,2H2,1H3;2*1H2
InChIKeyWTZAUSXNSUSFHX-UHFFFAOYSA-N
XLogP-2.56
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone
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calcium;propanoate;trihydrate
CID 158992418
CID 170997536
CID 170997536
zinc;diacetate;heptahydrate
CID 161319738
iron(2+);diacetate;heptahydrate
CID 173209391
sodium;acetate;trihydrate
CID 23665404
praseodymium(3+);triacetate;trihydrate
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cerium(3+);acetate;hexahydrate
CID 23158452

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate (CID 90480238) is 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate is Cc1csc[n+]1CC(=O)[O-].O.O.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate?
The InChIKey is WTZAUSXNSUSFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S.2H2O/c1-5-3-10-4-7(5)2-6(8)9;;/h3-4H,2H2,1H3;2*1H2.
What are the key properties of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate?
2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate has a molecular weight of 193.22 g/mol, XLogP of -2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;dihydrate is sourced from PubChem (CID 90480238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).