tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate

C11H13N3O2S — CID 125499110

IUPACtert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C11H13N3O2S/c1-11(2,3)16-10(15)12-7-4-5-8-9(6-7)14-17-13-8/h4-6H,1-3H3,(H,12,15)
InChIKeySOXRGTPZBSFQAX-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate

tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate (PubChem CID 125499110) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate
PubChem CID125499110
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Nametert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C11H13N3O2S/c1-11(2,3)16-10(15)12-7-4-5-8-9(6-7)14-17-13-8/h4-6H,1-3H3,(H,12,15)
InChIKeySOXRGTPZBSFQAX-UHFFFAOYSA-N
XLogP3.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,1,3-Benzothiadiazol-5-yl)acetamide
CID 591904
N-(2,1,3-benzothiadiazol-5-yl)cyclopropanecarboxamide
CID 676138
N-(2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 654048
N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxo-3-pyrancarboxamide
CID 659450
Methyl 7-methyl-2,1,3-benzothiadiazol-4-ylcarbamate
CID 605807
N-(2,1,3-benzoselenadiazol-4-yl)acetamide
CID 3089118
9-methyl-6H,8H-1,4-diazepino[3',2'-4,3]benzo[c]1,2,5-thiadiazol-7-one
CID 4598789
N-propyl-2,1,3-benzothiadiazol-5-amine
CID 145978617
Carbamic acid, N-(2,1,3-benzothiadiazol-4-yl)-, ethyl ester
CID 592127
N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 305691
ethyl N-(2-methylbenzotriazol-5-yl)carbamate
CID 6482211
N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide
CID 752851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate (CID 125499110) is tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc2nsnc2c1.
What is the InChIKey of tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate?
The InChIKey is SOXRGTPZBSFQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-11(2,3)16-10(15)12-7-4-5-8-9(6-7)14-17-13-8/h4-6H,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate?
tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate has a molecular weight of 251.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,1,3-benzothiadiazol-5-yl)carbamate is sourced from PubChem (CID 125499110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).