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

C5H6BrNO2S — CID 140555699

IUPACmethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
SMILESCOC(=O)C1(Br)NC=CS1
InChIInChI=1S/C5H6BrNO2S/c1-9-4(8)5(6)7-2-3-10-5/h2-3,7H,1H3
InChIKeyDLUPXJNCZAKCRP-UHFFFAOYSA-N
MW224.08 g/mol
LogP1.02
Rot. Bonds1

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

methyl 2-bromo-3H-1,3-thiazole-2-carboxylate (PubChem CID 140555699) has the molecular formula C5H6BrNO2S and a molecular weight of 224.08 g/mol. Its IUPAC name is methyl 2-bromo-3H-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
PubChem CID140555699
Molecular FormulaC5H6BrNO2S
Molecular Weight224.08 g/mol
Exact Mass222.93
IUPAC Namemethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
SMILESCOC(=O)C1(Br)NC=CS1
InChIInChI=1S/C5H6BrNO2S/c1-9-4(8)5(6)7-2-3-10-5/h2-3,7H,1H3
InChIKeyDLUPXJNCZAKCRP-UHFFFAOYSA-N
XLogP1.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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2-sulfanyl-3H-1,3-thiazole-2-carboxylic acid
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methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate
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methyl (2R)-2-amino-2-bromopropanoate
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methyl 3-methyloxaziridine-3-carboxylate
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methyl 3-amino-2H-thiophene-3-carboxylate
CID 22349675
methyl 2-methylthiirane-2-carboxylate
CID 13498200
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
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methyl 1-(2-chloroprop-1-enyl)cyclopropane-1-carboxylate
CID 141128148

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 2-bromo-3H-1,3-thiazole-2-carboxylate (CID 140555699) is methyl 2-bromo-3H-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 2-bromo-3H-1,3-thiazole-2-carboxylate is COC(=O)C1(Br)NC=CS1.
What is the InChIKey of methyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
The InChIKey is DLUPXJNCZAKCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO2S/c1-9-4(8)5(6)7-2-3-10-5/h2-3,7H,1H3.
What are the key properties of methyl 2-bromo-3H-1,3-thiazole-2-carboxylate?
methyl 2-bromo-3H-1,3-thiazole-2-carboxylate has a molecular weight of 224.08 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3H-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 140555699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).