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

C11H8BrNO2S — CID 121006068

IUPACmethyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nsc1Br
InChIInChI=1S/C11H8BrNO2S/c1-15-11(14)8-9(13-16-10(8)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXKWSWXXNOQLEPX-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.36
Rot. Bonds2

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

methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate (PubChem CID 121006068) has the molecular formula C11H8BrNO2S and a molecular weight of 298.16 g/mol. Its IUPAC name is methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate
PubChem CID121006068
Molecular FormulaC11H8BrNO2S
Molecular Weight298.16 g/mol
Exact Mass296.95
IUPAC Namemethyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nsc1Br
InChIInChI=1S/C11H8BrNO2S/c1-15-11(14)8-9(13-16-10(8)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXKWSWXXNOQLEPX-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
CID 131453089
dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate
CID 14546399
methyl 4-ethyl-3-phenyl-1,2-thiazole-5-carboxylate
CID 123997957
methyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045136
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
methyl 2-bromo-6-phenylbenzoate
CID 13352656
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
CID 134914814
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962
methyl 4-hydroxy-7-oxo-3-phenyl-6H-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68629153
methyl 5,6-diphenyl-3-(4-phenylphenoxy)pyridazine-4-carboxylate
CID 20998270

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate (CID 121006068) is methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nsc1Br.
What is the InChIKey of methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate?
The InChIKey is XKWSWXXNOQLEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S/c1-15-11(14)8-9(13-16-10(8)12)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate?
methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate has a molecular weight of 298.16 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 121006068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).