ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate

C16H12BrFN2O3S — CID 58752198

IUPACethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2oc(CBr)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C16H12BrFN2O3S/c1-2-22-16(21)11-8-24-15(19-11)14-13(20-12(7-17)23-14)9-3-5-10(18)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyHOQYRYUIEWLPBH-UHFFFAOYSA-N
MW411.25 g/mol
LogP4.68
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58752198) has the molecular formula C16H12BrFN2O3S and a molecular weight of 411.25 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
PubChem CID58752198
Molecular FormulaC16H12BrFN2O3S
Molecular Weight411.25 g/mol
Exact Mass409.97
IUPAC Nameethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2oc(CBr)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C16H12BrFN2O3S/c1-2-22-16(21)11-8-24-15(19-11)14-13(20-12(7-17)23-14)9-3-5-10(18)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyHOQYRYUIEWLPBH-UHFFFAOYSA-N
XLogP4.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
CID 58752269
2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 143320350
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 160576050
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate (CID 58752198) is ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2oc(CBr)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HOQYRYUIEWLPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O3S/c1-2-22-16(21)11-8-24-15(19-11)14-13(20-12(7-17)23-14)9-3-5-10(18)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 411.25 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58752198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).