[(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C22H20BrNO4S — CID 123472558

IUPAC[(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=CC[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccco4)s3)c2)O1
InChIInChI=1S/C22H20BrNO4S/c1-14(25)27-13-17-4-2-5-19(28-17)15-7-8-18(23)16(10-15)11-22-24-12-21(29-22)20-6-3-9-26-20/h2-4,6-10,12,17,19H,5,11,13H2,1H3/t17-,19+/m1/s1
InChIKeyYRHHXKTYANKLHH-MJGOQNOKSA-N
MW474.38 g/mol
LogP5.71
Rot. Bonds6

About [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 123472558) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID123472558
Molecular FormulaC22H20BrNO4S
Molecular Weight474.38 g/mol
Exact Mass473.03
IUPAC Name[(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=CC[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccco4)s3)c2)O1
InChIInChI=1S/C22H20BrNO4S/c1-14(25)27-13-17-4-2-5-19(28-17)15-7-8-18(23)16(10-15)11-22-24-12-21(29-22)20-6-3-9-26-20/h2-4,6-10,12,17,19H,5,11,13H2,1H3/t17-,19+/m1/s1
InChIKeyYRHHXKTYANKLHH-MJGOQNOKSA-N
XLogP5.71
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 123472558) is [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1C=CC[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccco4)s3)c2)O1.
What is the InChIKey of [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is YRHHXKTYANKLHH-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c1-14(25)27-13-17-4-2-5-19(28-17)15-7-8-18(23)16(10-15)11-22-24-12-21(29-22)20-6-3-9-26-20/h2-4,6-10,12,17,19H,5,11,13H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 474.38 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 123472558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).