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

C20H14F3NO6S — CID 58143231

IUPAC(5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(=O)CO)cc1C(F)(F)F
InChIInChI=1S/C20H14F3NO6S/c1-29-16-6-10(7-17-18(27)24-19(28)31-17)2-4-15(16)30-14-5-3-11(13(26)9-25)8-12(14)20(21,22)23/h2-8,25H,9H2,1H3,(H,24,27,28)/b17-7-
InChIKeyYEDCOSZKCGOESW-IDUWFGFVSA-N
MW453.39 g/mol
LogP4.01
Rot. Bonds6

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

(5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58143231) has the molecular formula C20H14F3NO6S and a molecular weight of 453.39 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58143231
Molecular FormulaC20H14F3NO6S
Molecular Weight453.39 g/mol
Exact Mass453.05
IUPAC Name(5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(=O)CO)cc1C(F)(F)F
InChIInChI=1S/C20H14F3NO6S/c1-29-16-6-10(7-17-18(27)24-19(28)31-17)2-4-15(16)30-14-5-3-11(13(26)9-25)8-12(14)20(21,22)23/h2-8,25H,9H2,1H3,(H,24,27,28)/b17-7-
InChIKeyYEDCOSZKCGOESW-IDUWFGFVSA-N
XLogP4.01
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58143231) is (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(=O)CO)cc1C(F)(F)F.
What is the InChIKey of (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YEDCOSZKCGOESW-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H14F3NO6S/c1-29-16-6-10(7-17-18(27)24-19(28)31-17)2-4-15(16)30-14-5-3-11(13(26)9-25)8-12(14)20(21,22)23/h2-8,25H,9H2,1H3,(H,24,27,28)/b17-7-.
What are the key properties of (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-(2-hydroxyacetyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58143231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).