(5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H26F3NO3S — CID 157010697

IUPAC(5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)ccc1OC(F)(F)F)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C27H26F3NO3S/c1-14(2)17-8-9-26(4,5)21-10-15(3)18(13-19(17)21)20-11-16(6-7-22(20)34-27(28,29)30)12-23-24(32)31-25(33)35-23/h6-8,10-14H,9H2,1-5H3,(H,31,32,33)/b23-12+
InChIKeyULQKNZGALCDFNM-FSJBWODESA-N
MW501.57 g/mol
LogP7.61
Rot. Bonds4

About (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 157010697) has the molecular formula C27H26F3NO3S and a molecular weight of 501.57 g/mol. Its IUPAC name is (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID157010697
Molecular FormulaC27H26F3NO3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name(5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)ccc1OC(F)(F)F)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C27H26F3NO3S/c1-14(2)17-8-9-26(4,5)21-10-15(3)18(13-19(17)21)20-11-16(6-7-22(20)34-27(28,29)30)12-23-24(32)31-25(33)35-23/h6-8,10-14H,9H2,1-5H3,(H,31,32,33)/b23-12+
InChIKeyULQKNZGALCDFNM-FSJBWODESA-N
XLogP7.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 57.61
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'}

Analyze (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-5-((2''-(trifluoromethoxy)biphenyl-3-yl)methylene)thiazolidine-2,4-dione
CID 10021733
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methylphenoxy]-2-trifluoromethylbenzonitrile
CID 51050930
(5Z)-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1810698
(5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836279
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836280
(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836335
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
(5Z)-5-[[4-(2-cyclohexylethoxy)-2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836956
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58498621
(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88881072
(5Z)-5-[(5-tert-butyl-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10429052
(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11845256

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 157010697) is (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)ccc1OC(F)(F)F)C(C(C)C)=CCC2(C)C.
What is the InChIKey of (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ULQKNZGALCDFNM-FSJBWODESA-N. The full InChI is InChI=1S/C27H26F3NO3S/c1-14(2)17-8-9-26(4,5)21-10-15(3)18(13-19(17)21)20-11-16(6-7-22(20)34-27(28,29)30)12-23-24(32)31-25(33)35-23/h6-8,10-14H,9H2,1-5H3,(H,31,32,33)/b23-12+.
What are the key properties of (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.57 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(trifluoromethoxy)-3-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 157010697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).