methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate

C6H7BrN2O2S — CID 121393589

IUPACmethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1sc(Br)nc1C(=O)OC
InChIInChI=1S/C6H7BrN2O2S/c1-8-4-3(5(10)11-2)9-6(7)12-4/h8H,1-2H3
InChIKeyMPAFPVFKXUZQGL-UHFFFAOYSA-N
MW251.10 g/mol
LogP1.73
Rot. Bonds2

About methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate (PubChem CID 121393589) has the molecular formula C6H7BrN2O2S and a molecular weight of 251.10 g/mol. Its IUPAC name is methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
PubChem CID121393589
Molecular FormulaC6H7BrN2O2S
Molecular Weight251.10 g/mol
Exact Mass249.94
IUPAC Namemethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1sc(Br)nc1C(=O)OC
InChIInChI=1S/C6H7BrN2O2S/c1-8-4-3(5(10)11-2)9-6(7)12-4/h8H,1-2H3
InChIKeyMPAFPVFKXUZQGL-UHFFFAOYSA-N
XLogP1.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate (CID 121393589) is methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate is CNc1sc(Br)nc1C(=O)OC.
What is the InChIKey of methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MPAFPVFKXUZQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2S/c1-8-4-3(5(10)11-2)9-6(7)12-4/h8H,1-2H3.
What are the key properties of methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 251.10 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121393589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).