tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate

C11H14N2O4S — CID 165487424

IUPACtert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)NS(=O)(=O)N2
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)17-10(14)7-4-5-8-9(6-7)13-18(15,16)12-8/h4-6,12-13H,1-3H3
InChIKeyFXEGUKRFXKNYJD-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.72
Rot. Bonds1

About tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate

tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate (PubChem CID 165487424) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate
PubChem CID165487424
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Nametert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)NS(=O)(=O)N2
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)17-10(14)7-4-5-8-9(6-7)13-18(15,16)12-8/h4-6,12-13H,1-3H3
InChIKeyFXEGUKRFXKNYJD-UHFFFAOYSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 3-iodobenzoate
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CID 162139404
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
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[6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]boronic acid
CID 133059658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate (CID 165487424) is tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)NS(=O)(=O)N2.
What is the InChIKey of tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is FXEGUKRFXKNYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-11(2,3)17-10(14)7-4-5-8-9(6-7)13-18(15,16)12-8/h4-6,12-13H,1-3H3.
What are the key properties of tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate?
tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 165487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).