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

C7H9BrN2O3S — CID 89148289

IUPACmethyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1N=C(NC(C)=O)SC1Br
InChIInChI=1S/C7H9BrN2O3S/c1-3(11)9-7-10-4(5(8)14-7)6(12)13-2/h4-5H,1-2H3,(H,9,10,11)
InChIKeyGPNOZEVTUVBRGH-UHFFFAOYSA-N
MW281.13 g/mol
LogP0.49
Rot. Bonds1

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

methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 89148289) has the molecular formula C7H9BrN2O3S and a molecular weight of 281.13 g/mol. Its IUPAC name is methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID89148289
Molecular FormulaC7H9BrN2O3S
Molecular Weight281.13 g/mol
Exact Mass279.95
IUPAC Namemethyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1N=C(NC(C)=O)SC1Br
InChIInChI=1S/C7H9BrN2O3S/c1-3(11)9-7-10-4(5(8)14-7)6(12)13-2/h4-5H,1-2H3,(H,9,10,11)
InChIKeyGPNOZEVTUVBRGH-UHFFFAOYSA-N
XLogP0.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 89148289) is methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1N=C(NC(C)=O)SC1Br.
What is the InChIKey of methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is GPNOZEVTUVBRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S/c1-3(11)9-7-10-4(5(8)14-7)6(12)13-2/h4-5H,1-2H3,(H,9,10,11).
What are the key properties of methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 281.13 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-bromo-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).