tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate

C19H29NO6SSi — CID 123838366

IUPACtert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)S(=O)(=O)N(COCC[Si](C)(C)C)C2=O
InChIInChI=1S/C19H29NO6SSi/c1-19(2,3)26-17(21)12-14-7-8-15-16(11-14)27(23,24)20(18(15)22)13-25-9-10-28(4,5)6/h7-8,11H,9-10,12-13H2,1-6H3
InChIKeyGTQRCDYWCGFIRT-UHFFFAOYSA-N
MW427.60 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate

tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate (PubChem CID 123838366) has the molecular formula C19H29NO6SSi and a molecular weight of 427.60 g/mol. Its IUPAC name is tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate
PubChem CID123838366
Molecular FormulaC19H29NO6SSi
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Nametert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)S(=O)(=O)N(COCC[Si](C)(C)C)C2=O
InChIInChI=1S/C19H29NO6SSi/c1-19(2,3)26-17(21)12-14-7-8-15-16(11-14)27(23,24)20(18(15)22)13-25-9-10-28(4,5)6/h7-8,11H,9-10,12-13H2,1-6H3
InChIKeyGTQRCDYWCGFIRT-UHFFFAOYSA-N
XLogP3.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate?
The IUPAC name of tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate (CID 123838366) is tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)S(=O)(=O)N(COCC[Si](C)(C)C)C2=O.
What is the InChIKey of tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate?
The InChIKey is GTQRCDYWCGFIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6SSi/c1-19(2,3)26-17(21)12-14-7-8-15-16(11-14)27(23,24)20(18(15)22)13-25-9-10-28(4,5)6/h7-8,11H,9-10,12-13H2,1-6H3.
What are the key properties of tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate?
tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate has a molecular weight of 427.60 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1,1,3-trioxo-2-(2-trimethylsilylethoxymethyl)-1,2-benzothiazol-6-yl]acetate is sourced from PubChem (CID 123838366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).