4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione

C26H26F3NO3S — CID 66648552

IUPAC4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCc1cc2c(cc1-c1cc(C=C3NC(=O)SC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H26F3NO3S/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-21(17)33-26(27,28)29)12-20-22(31)34-23(32)30-20/h6-7,10-13H,8-9H2,1-5H3,(H,30,32)
InChIKeyUIEYCHMDDWJEFT-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.23
Rot. Bonds3

About 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione

4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 66648552) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID66648552
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCc1cc2c(cc1-c1cc(C=C3NC(=O)SC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H26F3NO3S/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-21(17)33-26(27,28)29)12-20-22(31)34-23(32)30-20/h6-7,10-13H,8-9H2,1-5H3,(H,30,32)
InChIKeyUIEYCHMDDWJEFT-UHFFFAOYSA-N
XLogP7.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione (CID 66648552) is 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione is Cc1cc2c(cc1-c1cc(C=C3NC(=O)SC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is UIEYCHMDDWJEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-21(17)33-26(27,28)29)12-20-22(31)34-23(32)30-20/h6-7,10-13H,8-9H2,1-5H3,(H,30,32).
What are the key properties of 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 489.56 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 66648552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).