methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate

C5H5BrN2O2S — CID 45117841

IUPACmethyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
SMILESCOC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C5H5BrN2O2S/c1-10-5(9)8-4-7-2-3(6)11-4/h2H,1H3,(H,7,8,9)
InChIKeyAILBSSZSXXMLKV-UHFFFAOYSA-N
MW237.08 g/mol
LogP2.08
Rot. Bonds1

About methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate

methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate (PubChem CID 45117841) has the molecular formula C5H5BrN2O2S and a molecular weight of 237.08 g/mol. Its IUPAC name is methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
PubChem CID45117841
Molecular FormulaC5H5BrN2O2S
Molecular Weight237.08 g/mol
Exact Mass235.93
IUPAC Namemethyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
SMILESCOC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C5H5BrN2O2S/c1-10-5(9)8-4-7-2-3(6)11-4/h2H,1H3,(H,7,8,9)
InChIKeyAILBSSZSXXMLKV-UHFFFAOYSA-N
XLogP2.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
The IUPAC name of methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate (CID 45117841) is methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate is COC(=O)Nc1ncc(Br)s1.
What is the InChIKey of methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
The InChIKey is AILBSSZSXXMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2S/c1-10-5(9)8-4-7-2-3(6)11-4/h2H,1H3,(H,7,8,9).
What are the key properties of methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate has a molecular weight of 237.08 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-bromo-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 45117841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).