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

C9H7BrN2O2S — CID 897960

IUPACmethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C9H7BrN2O2S/c1-14-9(13)12-8-11-6-3-2-5(10)4-7(6)15-8/h2-4H,1H3,(H,11,12,13)
InChIKeyGRTLEPXEIVTOBS-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.24
Rot. Bonds1

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

methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate (PubChem CID 897960) has the molecular formula C9H7BrN2O2S and a molecular weight of 287.14 g/mol. Its IUPAC name is methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate
PubChem CID897960
Molecular FormulaC9H7BrN2O2S
Molecular Weight287.14 g/mol
Exact Mass285.94
IUPAC Namemethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C9H7BrN2O2S/c1-14-9(13)12-8-11-6-3-2-5(10)4-7(6)15-8/h2-4H,1H3,(H,11,12,13)
InChIKeyGRTLEPXEIVTOBS-UHFFFAOYSA-N
XLogP3.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate (CID 897960) is methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate is COC(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is GRTLEPXEIVTOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S/c1-14-9(13)12-8-11-6-3-2-5(10)4-7(6)15-8/h2-4H,1H3,(H,11,12,13).
What are the key properties of methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate?
methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 287.14 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 897960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).