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

C14H14BrNO2S — CID 174600643

IUPACethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCBr)sc1-c1ccccc1
InChIInChI=1S/C14H14BrNO2S/c1-2-18-14(17)12-13(10-6-4-3-5-7-10)19-11(16-12)8-9-15/h3-7H,2,8-9H2,1H3
InChIKeyPMBDWWQBGHDYDV-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.92
Rot. Bonds5

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

ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 174600643) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID174600643
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Nameethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCBr)sc1-c1ccccc1
InChIInChI=1S/C14H14BrNO2S/c1-2-18-14(17)12-13(10-6-4-3-5-7-10)19-11(16-12)8-9-15/h3-7H,2,8-9H2,1H3
InChIKeyPMBDWWQBGHDYDV-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-(acetyloxymethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291434
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate
CID 174699502
ethyl 2-formyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291290
5-phenyl-2-propyl-1,3-thiazole-4-carboxylic acid
CID 64716441
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291551
ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 53271409
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 143733072
2-[2-(dimethylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 115345538
2-[2-(2-methoxyethoxy)ethyl]-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 102927109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate (CID 174600643) is ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CCBr)sc1-c1ccccc1.
What is the InChIKey of ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is PMBDWWQBGHDYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-2-18-14(17)12-13(10-6-4-3-5-7-10)19-11(16-12)8-9-15/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate?
ethyl 2-(2-bromoethyl)-5-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 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174600643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).