1,3-thiazol-4-yl ethanesulfonate

C5H7NO3S2 — CID 57449818

IUPAC1,3-thiazol-4-yl ethanesulfonate
SMILESCCS(=O)(=O)Oc1cscn1
InChIInChI=1S/C5H7NO3S2/c1-2-11(7,8)9-5-3-10-4-6-5/h3-4H,2H2,1H3
InChIKeyMYMUNZROAUCJHE-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.87
Rot. Bonds3

About 1,3-thiazol-4-yl ethanesulfonate

1,3-thiazol-4-yl ethanesulfonate (PubChem CID 57449818) has the molecular formula C5H7NO3S2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1,3-thiazol-4-yl ethanesulfonate.

Molecular Properties

Compound Name1,3-thiazol-4-yl ethanesulfonate
PubChem CID57449818
Molecular FormulaC5H7NO3S2
Molecular Weight193.25 g/mol
Exact Mass192.99
IUPAC Name1,3-thiazol-4-yl ethanesulfonate
SMILESCCS(=O)(=O)Oc1cscn1
InChIInChI=1S/C5H7NO3S2/c1-2-11(7,8)9-5-3-10-4-6-5/h3-4H,2H2,1H3
InChIKeyMYMUNZROAUCJHE-UHFFFAOYSA-N
XLogP0.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazol-4-yl methanesulfonate
CID 23036579
(5-methylpyrimidin-2-yl) ethanesulfonate
CID 59306274
(2-chloropyrimidin-5-yl) ethanesulfonate
CID 175236462
4-(3,5-dimethoxyphenoxy)-1,3-thiazole
CID 141204129
4-(1-ethoxyethenyl)-1,3-thiazole
CID 137473082
4-cyclobutyloxy-1,3-thiazole
CID 155234411
N-(1,3-thiazol-4-yl)methanesulfonamide
CID 135331205
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl] ethanesulfonate
CID 174970309
ethyl (3R)-3-amino-3-(1,3-thiazol-4-yl)propanoate
CID 104862982
(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate
CID 139662301
(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate
CID 118080132
propyl 1,3-thiazole-4-carboxylate
CID 62038839

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl ethanesulfonate?
The IUPAC name of 1,3-thiazol-4-yl ethanesulfonate (CID 57449818) is 1,3-thiazol-4-yl ethanesulfonate.
What is the SMILES notation for 1,3-thiazol-4-yl ethanesulfonate?
The canonical SMILES for 1,3-thiazol-4-yl ethanesulfonate is CCS(=O)(=O)Oc1cscn1.
What is the InChIKey of 1,3-thiazol-4-yl ethanesulfonate?
The InChIKey is MYMUNZROAUCJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S2/c1-2-11(7,8)9-5-3-10-4-6-5/h3-4H,2H2,1H3.
What are the key properties of 1,3-thiazol-4-yl ethanesulfonate?
1,3-thiazol-4-yl ethanesulfonate has a molecular weight of 193.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl ethanesulfonate is sourced from PubChem (CID 57449818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).