2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate

C14H20N2O3S2 — CID 87925339

IUPAC2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCCC2SC=CN2N)c(C)c1
InChIInChI=1S/C14H20N2O3S2/c1-10-8-11(2)14(12(3)9-10)21(17,18)19-6-4-13-16(15)5-7-20-13/h5,7-9,13H,4,6,15H2,1-3H3
InChIKeyUDESIUDZBWYKIS-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.43
Rot. Bonds5

About 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate

2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 87925339) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate
PubChem CID87925339
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCCC2SC=CN2N)c(C)c1
InChIInChI=1S/C14H20N2O3S2/c1-10-8-11(2)14(12(3)9-10)21(17,18)19-6-4-13-16(15)5-7-20-13/h5,7-9,13H,4,6,15H2,1-3H3
InChIKeyUDESIUDZBWYKIS-UHFFFAOYSA-N
XLogP2.43
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate (CID 87925339) is 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OCCC2SC=CN2N)c(C)c1.
What is the InChIKey of 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is UDESIUDZBWYKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10-8-11(2)14(12(3)9-10)21(17,18)19-6-4-13-16(15)5-7-20-13/h5,7-9,13H,4,6,15H2,1-3H3.
What are the key properties of 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate?
2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 328.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2H-1,3-thiazol-2-yl)ethyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 87925339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).