2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate

C14H19NO3S2 — CID 57150987

IUPAC2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCC1=C(CCOS(=O)(=O)c2ccc(C)cc2)SCN1C
InChIInChI=1S/C14H19NO3S2/c1-11-4-6-13(7-5-11)20(16,17)18-9-8-14-12(2)15(3)10-19-14/h4-7H,8-10H2,1-3H3
InChIKeyBKOZGYAXYBALPS-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.96
Rot. Bonds5

About 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate

2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 57150987) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate
PubChem CID57150987
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCC1=C(CCOS(=O)(=O)c2ccc(C)cc2)SCN1C
InChIInChI=1S/C14H19NO3S2/c1-11-4-6-13(7-5-11)20(16,17)18-9-8-14-12(2)15(3)10-19-14/h4-7H,8-10H2,1-3H3
InChIKeyBKOZGYAXYBALPS-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate (CID 57150987) is 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate is CC1=C(CCOS(=O)(=O)c2ccc(C)cc2)SCN1C.
What is the InChIKey of 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is BKOZGYAXYBALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-11-4-6-13(7-5-11)20(16,17)18-9-8-14-12(2)15(3)10-19-14/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate?
2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 313.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2H-1,3-thiazol-5-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57150987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).