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

C26H27F2NO2S2 — CID 74062713

IUPAC5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(F)c(C=C2SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H27F2NO2S2/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)10-14(13)21-19(31-6)12-18(27)15(22(21)28)11-20-23(30)29-24(32)33-20/h9-12H,7-8H2,1-6H3,(H,29,30,32)
InChIKeyUYGNXXMQVUTBET-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.79
Rot. Bonds3

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

5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74062713) has the molecular formula C26H27F2NO2S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID74062713
Molecular FormulaC26H27F2NO2S2
Molecular Weight487.64 g/mol
Exact Mass487.15
IUPAC Name5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(F)c(C=C2SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H27F2NO2S2/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)10-14(13)21-19(31-6)12-18(27)15(22(21)28)11-20-23(30)29-24(32)33-20/h9-12H,7-8H2,1-6H3,(H,29,30,32)
InChIKeyUYGNXXMQVUTBET-UHFFFAOYSA-N
XLogP6.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.79
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-[[2,6-difluoro-4-methoxy-3-(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-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74062713) is 5-[[2,6-difluoro-4-methoxy-3-(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-[[2,6-difluoro-4-methoxy-3-(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-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(F)c(C=C2SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UYGNXXMQVUTBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO2S2/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)10-14(13)21-19(31-6)12-18(27)15(22(21)28)11-20-23(30)29-24(32)33-20/h9-12H,7-8H2,1-6H3,(H,29,30,32).
What are the key properties of 5-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2,6-difluoro-4-methoxy-3-(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 487.64 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-methoxy-3-(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 74062713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).