sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate

C6H9N2NaO3S2 — CID 174221531

IUPACsodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate
SMILESCCc1nc(NS(=O)(=O)[O-])sc1C.[Na+]
InChIInChI=1S/C6H10N2O3S2.Na/c1-3-5-4(2)12-6(7-5)8-13(9,10)11;/h3H2,1-2H3,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyWXKODRNRJXMUIS-UHFFFAOYSA-M
MW244.27 g/mol
LogP-2.11
Rot. Bonds3

About sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate

sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate (PubChem CID 174221531) has the molecular formula C6H9N2NaO3S2 and a molecular weight of 244.27 g/mol. Its IUPAC name is sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate.

Molecular Properties

Compound Namesodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate
PubChem CID174221531
Molecular FormulaC6H9N2NaO3S2
Molecular Weight244.27 g/mol
Exact Mass244.00
IUPAC Namesodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate
SMILESCCc1nc(NS(=O)(=O)[O-])sc1C.[Na+]
InChIInChI=1S/C6H10N2O3S2.Na/c1-3-5-4(2)12-6(7-5)8-13(9,10)11;/h3H2,1-2H3,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyWXKODRNRJXMUIS-UHFFFAOYSA-M
XLogP-2.11
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate?
The IUPAC name of sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate (CID 174221531) is sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate.
What is the SMILES notation for sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate?
The canonical SMILES for sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate is CCc1nc(NS(=O)(=O)[O-])sc1C.[Na+].
What is the InChIKey of sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate?
The InChIKey is WXKODRNRJXMUIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O3S2.Na/c1-3-5-4(2)12-6(7-5)8-13(9,10)11;/h3H2,1-2H3,(H,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate?
sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate has a molecular weight of 244.27 g/mol, XLogP of -2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)sulfamate is sourced from PubChem (CID 174221531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).