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

C26H28FNO2S2 — CID 74062722

IUPAC5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(F)cc(C=C2SC(=S)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H28FNO2S2/c1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)30-6)12-21-23(29)28-24(31)32-21/h9-13H,7-8H2,1-6H3,(H,28,29,31)
InChIKeyDISAXXKTCQVYES-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.65
Rot. Bonds3

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

5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74062722) has the molecular formula C26H28FNO2S2 and a molecular weight of 469.65 g/mol. Its IUPAC name is 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID74062722
Molecular FormulaC26H28FNO2S2
Molecular Weight469.65 g/mol
Exact Mass469.15
IUPAC Name5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(F)cc(C=C2SC(=S)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H28FNO2S2/c1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)30-6)12-21-23(29)28-24(31)32-21/h9-13H,7-8H2,1-6H3,(H,28,29,31)
InChIKeyDISAXXKTCQVYES-UHFFFAOYSA-N
XLogP6.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74062722) is 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1c(F)cc(C=C2SC(=S)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DISAXXKTCQVYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO2S2/c1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)30-6)12-21-23(29)28-24(31)32-21/h9-13H,7-8H2,1-6H3,(H,28,29,31).
What are the key properties of 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.65 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 74062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).