5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H29NO2S2 — CID 23560019

IUPAC5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1-c1cc(CC3SC(=S)NC3=O)ccc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29NO2S2/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)27)12-21-22(28)26-23(29)30-21/h6-7,10-11,13,21,27H,8-9,12H2,1-5H3,(H,26,28,29)
InChIKeyWXZOCZAFMGXXNH-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.78
Rot. Bonds3

About 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23560019) has the molecular formula C25H29NO2S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23560019
Molecular FormulaC25H29NO2S2
Molecular Weight439.65 g/mol
Exact Mass439.16
IUPAC Name5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1-c1cc(CC3SC(=S)NC3=O)ccc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29NO2S2/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)27)12-21-22(28)26-23(29)30-21/h6-7,10-11,13,21,27H,8-9,12H2,1-5H3,(H,26,28,29)
InChIKeyWXZOCZAFMGXXNH-UHFFFAOYSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23560019) is 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc2c(cc1-c1cc(CC3SC(=S)NC3=O)ccc1O)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WXZOCZAFMGXXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S2/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)27)12-21-22(28)26-23(29)30-21/h6-7,10-11,13,21,27H,8-9,12H2,1-5H3,(H,26,28,29).
What are the key properties of 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.65 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).