5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione

C26H29F2NO2S2 — CID 91210974

IUPAC5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESCOc1c(F)cc(Cc2sc(=S)[nH]c2O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H29F2NO2S2/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)31-6)11-19-23(30)29-24(32)33-19/h9-10,12,30H,7-8,11H2,1-6H3,(H,29,32)
InChIKeyQEHSYDJHVDCFBQ-UHFFFAOYSA-N
MW489.65 g/mol
LogP7.71
Rot. Bonds4

About 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione

5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 91210974) has the molecular formula C26H29F2NO2S2 and a molecular weight of 489.65 g/mol. Its IUPAC name is 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID91210974
Molecular FormulaC26H29F2NO2S2
Molecular Weight489.65 g/mol
Exact Mass489.16
IUPAC Name5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESCOc1c(F)cc(Cc2sc(=S)[nH]c2O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H29F2NO2S2/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)31-6)11-19-23(30)29-24(32)33-19/h9-10,12,30H,7-8,11H2,1-6H3,(H,29,32)
InChIKeyQEHSYDJHVDCFBQ-UHFFFAOYSA-N
XLogP7.71
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 91210974) is 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione is COc1c(F)cc(Cc2sc(=S)[nH]c2O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is QEHSYDJHVDCFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO2S2/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)31-6)11-19-23(30)29-24(32)33-19/h9-10,12,30H,7-8,11H2,1-6H3,(H,29,32).
What are the key properties of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 489.65 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 91210974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).