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

C19H11F6NO4S — CID 51051124

IUPAC(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H11F6NO4S/c1-29-14-6-9(7-15-16(27)26-17(28)31-15)2-4-13(14)30-12-5-3-10(18(20,21)22)8-11(12)19(23,24)25/h2-8H,1H3,(H,26,27,28)/b15-7-
InChIKeyYALAXXLVXKLNJR-CHHVJCJISA-N
MW463.36 g/mol
LogP5.85
Rot. Bonds4

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

(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 51051124) has the molecular formula C19H11F6NO4S and a molecular weight of 463.36 g/mol. Its IUPAC name is (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID51051124
Molecular FormulaC19H11F6NO4S
Molecular Weight463.36 g/mol
Exact Mass463.03
IUPAC Name(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H11F6NO4S/c1-29-14-6-9(7-15-16(27)26-17(28)31-15)2-4-13(14)30-12-5-3-10(18(20,21)22)8-11(12)19(23,24)25/h2-8H,1H3,(H,26,27,28)/b15-7-
InChIKeyYALAXXLVXKLNJR-CHHVJCJISA-N
XLogP5.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.85
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-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 51051124) is (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YALAXXLVXKLNJR-CHHVJCJISA-N. The full InChI is InChI=1S/C19H11F6NO4S/c1-29-14-6-9(7-15-16(27)26-17(28)31-15)2-4-13(14)30-12-5-3-10(18(20,21)22)8-11(12)19(23,24)25/h2-8H,1H3,(H,26,27,28)/b15-7-.
What are the key properties of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.36 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 51051124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).