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

C6H6BrNO2S — CID 13015616

IUPACmethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Br)nc1C
InChIInChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)11-6(7)8-3/h1-2H3
InChIKeyRKVCIABWEOYYOZ-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.00
Rot. Bonds1

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

methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 13015616) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID13015616
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Namemethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Br)nc1C
InChIInChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)11-6(7)8-3/h1-2H3
InChIKeyRKVCIABWEOYYOZ-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate (CID 13015616) is methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Br)nc1C.
What is the InChIKey of methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RKVCIABWEOYYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)11-6(7)8-3/h1-2H3.
What are the key properties of methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-bromo-4-methyl-1,3-thiazole-5-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-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13015616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).