[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate

C17H14BrNO4S — CID 33107417

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)c2occc2C)cs1
InChIInChI=1S/C17H14BrNO4S/c1-10-5-6-22-15(10)17(20)23-8-12-9-24-16(19-12)13-7-11(18)3-4-14(13)21-2/h3-7,9H,8H2,1-2H3
InChIKeyLCQJXFXWZNHIMO-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.84
Rot. Bonds5

About [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate (PubChem CID 33107417) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
PubChem CID33107417
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)c2occc2C)cs1
InChIInChI=1S/C17H14BrNO4S/c1-10-5-6-22-15(10)17(20)23-8-12-9-24-16(19-12)13-7-11(18)3-4-14(13)21-2/h3-7,9H,8H2,1-2H3
InChIKeyLCQJXFXWZNHIMO-UHFFFAOYSA-N
XLogP4.84
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate (CID 33107417) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate is COc1ccc(Br)cc1-c1nc(COC(=O)c2occc2C)cs1.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate?
The InChIKey is LCQJXFXWZNHIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-10-5-6-22-15(10)17(20)23-8-12-9-24-16(19-12)13-7-11(18)3-4-14(13)21-2/h3-7,9H,8H2,1-2H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate is sourced from PubChem (CID 33107417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).