(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C21H18FNO4S — CID 126082051

IUPAC(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O
InChIInChI=1S/C21H18FNO4S/c1-3-10-23-20(24)19(28-21(23)25)12-15-6-9-17(18(11-15)26-2)27-13-14-4-7-16(22)8-5-14/h3-9,11-12H,1,10,13H2,2H3/b19-12+
InChIKeyZXWFHUDISXAMSA-XDHOZWIPSA-N
MW399.44 g/mol
LogP4.64
Rot. Bonds7

About (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126082051) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126082051
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O
InChIInChI=1S/C21H18FNO4S/c1-3-10-23-20(24)19(28-21(23)25)12-15-6-9-17(18(11-15)26-2)27-13-14-4-7-16(22)8-5-14/h3-9,11-12H,1,10,13H2,2H3/b19-12+
InChIKeyZXWFHUDISXAMSA-XDHOZWIPSA-N
XLogP4.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2261442
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid
CID 171350868
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44806929
3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde
CID 2871917
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066
4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126106283
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 17186103
(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345791
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109329
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3986527

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126082051) is (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O.
What is the InChIKey of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZXWFHUDISXAMSA-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-3-10-23-20(24)19(28-21(23)25)12-15-6-9-17(18(11-15)26-2)27-13-14-4-7-16(22)8-5-14/h3-9,11-12H,1,10,13H2,2H3/b19-12+.
What are the key properties of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 399.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126082051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).