ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate

C14H11BrFNO4S — CID 55648897

IUPACethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COC(=O)c2cc(F)ccc2Br)cs1
InChIInChI=1S/C14H11BrFNO4S/c1-2-20-14(19)12-17-9(7-22-12)6-21-13(18)10-5-8(16)3-4-11(10)15/h3-5,7H,2,6H2,1H3
InChIKeyAYMABDMSGMUVIK-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate (PubChem CID 55648897) has the molecular formula C14H11BrFNO4S and a molecular weight of 388.21 g/mol. Its IUPAC name is ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate
PubChem CID55648897
Molecular FormulaC14H11BrFNO4S
Molecular Weight388.21 g/mol
Exact Mass386.96
IUPAC Nameethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COC(=O)c2cc(F)ccc2Br)cs1
InChIInChI=1S/C14H11BrFNO4S/c1-2-20-14(19)12-17-9(7-22-12)6-21-13(18)10-5-8(16)3-4-11(10)15/h3-5,7H,2,6H2,1H3
InChIKeyAYMABDMSGMUVIK-UHFFFAOYSA-N
XLogP3.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
CID 27751529
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
butyl 2-bromo-5-fluorobenzoate
CID 112724264
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
CID 8987480
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
ethyl 4-[[3-(diethylsulfamoyl)benzoyl]oxymethyl]-1,3-thiazole-2-carboxylate
CID 55648863
2-hydroxyethyl 2-bromo-5-fluorobenzoate
CID 55537059
ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate
CID 121302207
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate (CID 55648897) is ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(COC(=O)c2cc(F)ccc2Br)cs1.
What is the InChIKey of ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate?
The InChIKey is AYMABDMSGMUVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4S/c1-2-20-14(19)12-17-9(7-22-12)6-21-13(18)10-5-8(16)3-4-11(10)15/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate has a molecular weight of 388.21 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 55648897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).