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

C19H11F6NO3S — CID 25185441

IUPAC(5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H11F6NO3S/c20-18(21,22)13-3-1-2-12(8-13)9-15-16(27)26(17(28)30-15)10-11-4-6-14(7-5-11)29-19(23,24)25/h1-9H,10H2/b15-9-
InChIKeyIZDAXLSKLAFJRU-DHDCSXOGSA-N
MW447.36 g/mol
LogP5.84
Rot. Bonds4

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

(5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25185441) has the molecular formula C19H11F6NO3S and a molecular weight of 447.36 g/mol. Its IUPAC name is (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID25185441
Molecular FormulaC19H11F6NO3S
Molecular Weight447.36 g/mol
Exact Mass447.04
IUPAC Name(5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H11F6NO3S/c20-18(21,22)13-3-1-2-12(8-13)9-15-16(27)26(17(28)30-15)10-11-4-6-14(7-5-11)29-19(23,24)25/h1-9H,10H2/b15-9-
InChIKeyIZDAXLSKLAFJRU-DHDCSXOGSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.84
H-Bond Donors ≤ 50
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 (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25185441) is (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IZDAXLSKLAFJRU-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H11F6NO3S/c20-18(21,22)13-3-1-2-12(8-13)9-15-16(27)26(17(28)30-15)10-11-4-6-14(7-5-11)29-19(23,24)25/h1-9H,10H2/b15-9-.
What are the key properties of (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.36 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25185441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).