methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate

C5H7BrN2O2S — CID 141454021

IUPACmethyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate
SMILESCOC(=O)N1C=C(Br)SC1N
InChIInChI=1S/C5H7BrN2O2S/c1-10-5(9)8-2-3(6)11-4(8)7/h2,4H,7H2,1H3
InChIKeyJHAAQNWCMPGFAT-UHFFFAOYSA-N
MW239.09 g/mol
LogP1.24
Rot. Bonds

About methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate

methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate (PubChem CID 141454021) has the molecular formula C5H7BrN2O2S and a molecular weight of 239.09 g/mol. Its IUPAC name is methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate
PubChem CID141454021
Molecular FormulaC5H7BrN2O2S
Molecular Weight239.09 g/mol
Exact Mass237.94
IUPAC Namemethyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate
SMILESCOC(=O)N1C=C(Br)SC1N
InChIInChI=1S/C5H7BrN2O2S/c1-10-5(9)8-2-3(6)11-4(8)7/h2,4H,7H2,1H3
InChIKeyJHAAQNWCMPGFAT-UHFFFAOYSA-N
XLogP1.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.09
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate?
The IUPAC name of methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate (CID 141454021) is methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate is COC(=O)N1C=C(Br)SC1N.
What is the InChIKey of methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate?
The InChIKey is JHAAQNWCMPGFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2O2S/c1-10-5(9)8-2-3(6)11-4(8)7/h2,4H,7H2,1H3.
What are the key properties of methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate?
methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate has a molecular weight of 239.09 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromo-2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141454021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).