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

C25H23F3N2O4S — CID 85075591

IUPAC5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCON=C1CCC(C)(C)c2cc(C)c(-c3cc(C=C4SC(=O)NC4=O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H23F3N2O4S/c1-13-9-18-17(19(30-33-4)7-8-24(18,2)3)12-15(13)16-10-14(5-6-20(16)34-25(26,27)28)11-21-22(31)29-23(32)35-21/h5-6,9-12H,7-8H2,1-4H3,(H,29,31,32)
InChIKeyOVPHBMHPGSMCMM-UHFFFAOYSA-N
MW504.53 g/mol
LogP6.31
Rot. Bonds4

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

5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 85075591) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID85075591
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCON=C1CCC(C)(C)c2cc(C)c(-c3cc(C=C4SC(=O)NC4=O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H23F3N2O4S/c1-13-9-18-17(19(30-33-4)7-8-24(18,2)3)12-15(13)16-10-14(5-6-20(16)34-25(26,27)28)11-21-22(31)29-23(32)35-21/h5-6,9-12H,7-8H2,1-4H3,(H,29,31,32)
InChIKeyOVPHBMHPGSMCMM-UHFFFAOYSA-N
XLogP6.31
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 85075591) is 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CON=C1CCC(C)(C)c2cc(C)c(-c3cc(C=C4SC(=O)NC4=O)ccc3OC(F)(F)F)cc21.
What is the InChIKey of 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVPHBMHPGSMCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-13-9-18-17(19(30-33-4)7-8-24(18,2)3)12-15(13)16-10-14(5-6-20(16)34-25(26,27)28)11-21-22(31)29-23(32)35-21/h5-6,9-12H,7-8H2,1-4H3,(H,29,31,32).
What are the key properties of 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.53 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 85075591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).