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

C37H52F3NO6S — CID 70650301

IUPAC5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
SMILESCCCCOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C37H52F3NO6S/c1-5-9-17-42-25-30-34(44-18-10-6-2)36(46-20-12-8-4)35(45-19-11-7-3)33(47-30)26-15-16-28(37(38,39)40)27(22-26)23-32-41-24-31(48-32)29-14-13-21-43-29/h13-16,21-22,24,30,33-36H,5-12,17-20,23,25H2,1-4H3/t30-,33+,34-,35?,36+/m1/s1
InChIKeyNPGDCRVOHMCESB-KTOBCJQNSA-N
MW695.89 g/mol
LogP9.83
Rot. Bonds21

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

5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole (PubChem CID 70650301) has the molecular formula C37H52F3NO6S and a molecular weight of 695.89 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
PubChem CID70650301
Molecular FormulaC37H52F3NO6S
Molecular Weight695.89 g/mol
Exact Mass695.35
IUPAC Name5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
SMILESCCCCOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C37H52F3NO6S/c1-5-9-17-42-25-30-34(44-18-10-6-2)36(46-20-12-8-4)35(45-19-11-7-3)33(47-30)26-15-16-28(37(38,39)40)27(22-26)23-32-41-24-31(48-32)29-14-13-21-43-29/h13-16,21-22,24,30,33-36H,5-12,17-20,23,25H2,1-4H3/t30-,33+,34-,35?,36+/m1/s1
InChIKeyNPGDCRVOHMCESB-KTOBCJQNSA-N
XLogP9.83
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
The IUPAC name of 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole (CID 70650301) is 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
The canonical SMILES for 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole is CCCCOC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
The InChIKey is NPGDCRVOHMCESB-KTOBCJQNSA-N. The full InChI is InChI=1S/C37H52F3NO6S/c1-5-9-17-42-25-30-34(44-18-10-6-2)36(46-20-12-8-4)35(45-19-11-7-3)33(47-30)26-15-16-28(37(38,39)40)27(22-26)23-32-41-24-31(48-32)29-14-13-21-43-29/h13-16,21-22,24,30,33-36H,5-12,17-20,23,25H2,1-4H3/t30-,33+,34-,35?,36+/m1/s1.
What are the key properties of 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole has a molecular weight of 695.89 g/mol, XLogP of 9.83, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[[5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole is sourced from PubChem (CID 70650301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).