2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole

C37H36F3NO4S — CID 89492701

IUPAC2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole
SMILESCC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H36F3NO4S/c1-3-30-24(2)34(43-22-25-11-6-4-7-12-25)36(44-23-26-13-8-5-9-14-26)35(45-30)27-16-17-29(37(38,39)40)28(19-27)20-33-41-21-32(46-33)31-15-10-18-42-31/h4-19,21,24,30,34-36H,3,20,22-23H2,1-2H3/t24-,30-,34+,35+,36?/m1/s1
InChIKeyGVJGHCNBIKXWKH-WKXJQCHFSA-N
MW647.76 g/mol
LogP9.67
Rot. Bonds11

About 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole

2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole (PubChem CID 89492701) has the molecular formula C37H36F3NO4S and a molecular weight of 647.76 g/mol. Its IUPAC name is 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole
PubChem CID89492701
Molecular FormulaC37H36F3NO4S
Molecular Weight647.76 g/mol
Exact Mass647.23
IUPAC Name2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole
SMILESCC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H36F3NO4S/c1-3-30-24(2)34(43-22-25-11-6-4-7-12-25)36(44-23-26-13-8-5-9-14-26)35(45-30)27-16-17-29(37(38,39)40)28(19-27)20-33-41-21-32(46-33)31-15-10-18-42-31/h4-19,21,24,30,34-36H,3,20,22-23H2,1-2H3/t24-,30-,34+,35+,36?/m1/s1
InChIKeyGVJGHCNBIKXWKH-WKXJQCHFSA-N
XLogP9.67
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole?
The IUPAC name of 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole (CID 89492701) is 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole?
The canonical SMILES for 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole is CC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole?
The InChIKey is GVJGHCNBIKXWKH-WKXJQCHFSA-N. The full InChI is InChI=1S/C37H36F3NO4S/c1-3-30-24(2)34(43-22-25-11-6-4-7-12-25)36(44-23-26-13-8-5-9-14-26)35(45-30)27-16-17-29(37(38,39)40)28(19-27)20-33-41-21-32(46-33)31-15-10-18-42-31/h4-19,21,24,30,34-36H,3,20,22-23H2,1-2H3/t24-,30-,34+,35+,36?/m1/s1.
What are the key properties of 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole?
2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole has a molecular weight of 647.76 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-5-(furan-2-yl)-1,3-thiazole is sourced from PubChem (CID 89492701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).