methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate

C6H6BrNO2S — CID 22493969

IUPACmethyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C
InChIInChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3
InChIKeyYMKSUNUZQDIVIE-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.00
Rot. Bonds1

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

methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 22493969) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID22493969
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Namemethyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C
InChIInChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3
InChIKeyYMKSUNUZQDIVIE-UHFFFAOYSA-N
XLogP2.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
CID 2824057
Methyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 1132801
Methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
CID 13015616
Methyl 5-methylthiazole-4-carboxylate
CID 37818647
2-Bromo-5-methyl-1,3-thiazole-4-carboxylic acid
CID 53445893
Methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
CID 58018049
2-Chloro-5-methyl-1,3-thiazole-4-carboxylic acid
CID 67111136
5-Ethynyl-4-methoxycarbonylthiazole
CID 86609810
Methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 130871727
Ethyl 2-bromo-4-formylthiazole-5-carboxylate
CID 155576720
Methyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate hydrobromide
CID 145867464
Methyl 2-(chloromethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 165737558

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate (CID 22493969) is methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1C.
What is the InChIKey of methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is YMKSUNUZQDIVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3.
What are the key properties of methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 236.09 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 22493969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).