ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate

C13H15NO3S2 — CID 57086508

IUPACethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(-c2scnc2C)c1
InChIInChI=1S/C13H15NO3S2/c1-4-17-19(15,16)11-6-5-9(2)12(7-11)13-10(3)14-8-18-13/h5-8H,4H2,1-3H3
InChIKeyUYEKCTKPSYWMRO-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.15
Rot. Bonds4

About ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate

ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate (PubChem CID 57086508) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate
PubChem CID57086508
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Nameethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(-c2scnc2C)c1
InChIInChI=1S/C13H15NO3S2/c1-4-17-19(15,16)11-6-5-9(2)12(7-11)13-10(3)14-8-18-13/h5-8H,4H2,1-3H3
InChIKeyUYEKCTKPSYWMRO-UHFFFAOYSA-N
XLogP3.15
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate?
The IUPAC name of ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate (CID 57086508) is ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate.
What is the SMILES notation for ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate?
The canonical SMILES for ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate is CCOS(=O)(=O)c1ccc(C)c(-c2scnc2C)c1.
What is the InChIKey of ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate?
The InChIKey is UYEKCTKPSYWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-4-17-19(15,16)11-6-5-9(2)12(7-11)13-10(3)14-8-18-13/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate?
ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate has a molecular weight of 297.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate is sourced from PubChem (CID 57086508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).