ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate

C14H14BrNO2S — CID 174699502

IUPACethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)sc1CCBr
InChIInChI=1S/C14H14BrNO2S/c1-2-18-14(17)12-11(8-9-15)19-13(16-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyMFQBXOUATZCCHU-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.92
Rot. Bonds5

About ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate

ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 174699502) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID174699502
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Nameethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)sc1CCBr
InChIInChI=1S/C14H14BrNO2S/c1-2-18-14(17)12-11(8-9-15)19-13(16-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyMFQBXOUATZCCHU-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 174600643
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277
5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 69099087
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 4-(2-oxopropoxy)-2-phenyl-1,3-thiazole-5-carboxylate
CID 20855145
ethyl 5-methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3-oxazole-4-carboxylate
CID 134942874
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 5-amino-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 83777894
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate (CID 174699502) is ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)sc1CCBr.
What is the InChIKey of ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is MFQBXOUATZCCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-2-18-14(17)12-11(8-9-15)19-13(16-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate?
ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 340.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).