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

C13H13N3O2S — CID 137332820

IUPACtert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(C#N)ccc2s1
InChIInChI=1S/C13H13N3O2S/c1-13(2,3)18-12(17)16-11-15-9-6-8(7-14)4-5-10(9)19-11/h4-6H,1-3H3,(H,15,16,17)
InChIKeyHDTVFYZNPBDWJU-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.51
Rot. Bonds1

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

tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate (PubChem CID 137332820) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
PubChem CID137332820
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nametert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(C#N)ccc2s1
InChIInChI=1S/C13H13N3O2S/c1-13(2,3)18-12(17)16-11-15-9-6-8(7-14)4-5-10(9)19-11/h4-6H,1-3H3,(H,15,16,17)
InChIKeyHDTVFYZNPBDWJU-UHFFFAOYSA-N
XLogP3.51
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 164907682
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454
tert-butyl N-[2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 164906992
[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785533
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate
CID 57343042
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate (CID 137332820) is tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc2cc(C#N)ccc2s1.
What is the InChIKey of tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is HDTVFYZNPBDWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-13(2,3)18-12(17)16-11-15-9-6-8(7-14)4-5-10(9)19-11/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate?
tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 275.33 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 137332820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).