ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate

C9H9N3O2S — CID 592127

IUPACethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate
SMILESCCOC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C9H9N3O2S/c1-2-14-9(13)10-6-4-3-5-7-8(6)12-15-11-7/h3-5H,2H2,1H3,(H,10,13)
InChIKeyVTONAKOKMCFQTE-UHFFFAOYSA-N
MW223.26 g/mol
LogP2.26
Rot. Bonds2

About ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate

ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate (PubChem CID 592127) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate
PubChem CID592127
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Nameethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate
SMILESCCOC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C9H9N3O2S/c1-2-14-9(13)10-6-4-3-5-7-8(6)12-15-11-7/h3-5H,2H2,1H3,(H,10,13)
InChIKeyVTONAKOKMCFQTE-UHFFFAOYSA-N
XLogP2.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate?
The IUPAC name of ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate (CID 592127) is ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate.
What is the SMILES notation for ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate?
The canonical SMILES for ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate is CCOC(=O)Nc1cccc2nsnc12.
What is the InChIKey of ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate?
The InChIKey is VTONAKOKMCFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-2-14-9(13)10-6-4-3-5-7-8(6)12-15-11-7/h3-5H,2H2,1H3,(H,10,13).
What are the key properties of ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate?
ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate has a molecular weight of 223.26 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,1,3-benzothiadiazol-4-yl)carbamate is sourced from PubChem (CID 592127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).