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

C25H29NO2S2 — CID 91455469

IUPAC4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione
SMILESCOc1ccc(Cc2sc(=S)[nH]c2O)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29NO2S2/c1-24(2)10-11-25(3,4)19-14-16(7-8-18(19)24)17-12-15(6-9-20(17)28-5)13-21-22(27)26-23(29)30-21/h6-9,12,14,27H,10-11,13H2,1-5H3,(H,26,29)
InChIKeyLQKZIYRSFKYFGL-UHFFFAOYSA-N
MW439.65 g/mol
LogP7.13
Rot. Bonds4

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

4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione (PubChem CID 91455469) has the molecular formula C25H29NO2S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione
PubChem CID91455469
Molecular FormulaC25H29NO2S2
Molecular Weight439.65 g/mol
Exact Mass439.16
IUPAC Name4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione
SMILESCOc1ccc(Cc2sc(=S)[nH]c2O)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29NO2S2/c1-24(2)10-11-25(3,4)19-14-16(7-8-18(19)24)17-12-15(6-9-20(17)28-5)13-21-22(27)26-23(29)30-21/h6-9,12,14,27H,10-11,13H2,1-5H3,(H,26,29)
InChIKeyLQKZIYRSFKYFGL-UHFFFAOYSA-N
XLogP7.13
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione (CID 91455469) is 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione is COc1ccc(Cc2sc(=S)[nH]c2O)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is LQKZIYRSFKYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S2/c1-24(2)10-11-25(3,4)19-14-16(7-8-18(19)24)17-12-15(6-9-20(17)28-5)13-21-22(27)26-23(29)30-21/h6-9,12,14,27H,10-11,13H2,1-5H3,(H,26,29).
What are the key properties of 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione?
4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 439.65 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 91455469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).