methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate

C10H7N3O2S — CID 58427735

IUPACmethyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
SMILESCOC(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C10H7N3O2S/c1-15-10(14)12-6-2-3-7-8(4-6)16-9(5-11)13-7/h2-4H,1H3,(H,12,14)
InChIKeyAWNACOZHYCVFGV-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.35
Rot. Bonds1

About methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate

methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate (PubChem CID 58427735) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
PubChem CID58427735
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Namemethyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
SMILESCOC(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C10H7N3O2S/c1-15-10(14)12-6-2-3-7-8(4-6)16-9(5-11)13-7/h2-4H,1H3,(H,12,14)
InChIKeyAWNACOZHYCVFGV-UHFFFAOYSA-N
XLogP2.35
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate?
The IUPAC name of methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate (CID 58427735) is methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate.
What is the SMILES notation for methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate?
The canonical SMILES for methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate is COC(=O)Nc1ccc2nc(C#N)sc2c1.
What is the InChIKey of methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate?
The InChIKey is AWNACOZHYCVFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c1-15-10(14)12-6-2-3-7-8(4-6)16-9(5-11)13-7/h2-4H,1H3,(H,12,14).
What are the key properties of methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate?
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate has a molecular weight of 233.25 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 58427735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).