(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C22H18FNO4S — CID 1316339

IUPAC(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O
InChIInChI=1S/C22H18FNO4S/c1-3-10-24-21(25)20(29-22(24)26)13-15-8-9-18(19(12-15)27-4-2)28-14-16-6-5-7-17(23)11-16/h1,5-9,11-13H,4,10,14H2,2H3/b20-13-
InChIKeyMGRSMAAWAVRUOE-MOSHPQCFSA-N
MW411.45 g/mol
LogP4.47
Rot. Bonds7

About (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1316339) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1316339
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O
InChIInChI=1S/C22H18FNO4S/c1-3-10-24-21(25)20(29-22(24)26)13-15-8-9-18(19(12-15)27-4-2)28-14-16-6-5-7-17(23)11-16/h1,5-9,11-13H,4,10,14H2,2H3/b20-13-
InChIKeyMGRSMAAWAVRUOE-MOSHPQCFSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126053576
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
methyl (2S)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105218
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287085
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 99902037
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2910834
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663933
methyl 4-[[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6088066
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126219707
(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012899
(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126205607

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1316339) is (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O.
What is the InChIKey of (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is MGRSMAAWAVRUOE-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H18FNO4S/c1-3-10-24-21(25)20(29-22(24)26)13-15-8-9-18(19(12-15)27-4-2)28-14-16-6-5-7-17(23)11-16/h1,5-9,11-13H,4,10,14H2,2H3/b20-13-.
What are the key properties of (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 411.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1316339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).