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

C28H22F3NO4S — CID 72614970

IUPAC5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)C(c1ccco1)=CCC2(C)C
InChIInChI=1S/C28H22F3NO4S/c1-15-11-21-19(17(8-9-27(21,2)3)22-5-4-10-35-22)14-18(15)20-12-16(6-7-23(20)36-28(29,30)31)13-24-25(33)32-26(34)37-24/h4-8,10-14H,9H2,1-3H3,(H,32,33,34)
InChIKeyPNEVXHIBZXMELJ-UHFFFAOYSA-N
MW525.55 g/mol
LogP7.59
Rot. Bonds4

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

5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 72614970) has the molecular formula C28H22F3NO4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID72614970
Molecular FormulaC28H22F3NO4S
Molecular Weight525.55 g/mol
Exact Mass525.12
IUPAC Name5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)C(c1ccco1)=CCC2(C)C
InChIInChI=1S/C28H22F3NO4S/c1-15-11-21-19(17(8-9-27(21,2)3)22-5-4-10-35-22)14-18(15)20-12-16(6-7-23(20)36-28(29,30)31)13-24-25(33)32-26(34)37-24/h4-8,10-14H,9H2,1-3H3,(H,32,33,34)
InChIKeyPNEVXHIBZXMELJ-UHFFFAOYSA-N
XLogP7.59
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 72614970) is 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)C(c1ccco1)=CCC2(C)C.
What is the InChIKey of 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PNEVXHIBZXMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4S/c1-15-11-21-19(17(8-9-27(21,2)3)22-5-4-10-35-22)14-18(15)20-12-16(6-7-23(20)36-28(29,30)31)13-24-25(33)32-26(34)37-24/h4-8,10-14H,9H2,1-3H3,(H,32,33,34).
What are the key properties of 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.55 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72614970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).