(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H12F3NO4S — CID 51051125

IUPAC(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)/b15-9-
InChIKeyDTWGKFUSEYNFHI-DHDCSXOGSA-N
MW395.36 g/mol
LogP4.83
Rot. Bonds4

About (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 51051125) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID51051125
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)/b15-9-
InChIKeyDTWGKFUSEYNFHI-DHDCSXOGSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 51051125) is (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DTWGKFUSEYNFHI-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)/b15-9-.
What are the key properties of (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 51051125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).