5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C22H19ClFNO4S — CID 2900932

IUPAC5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C22H19ClFNO4S/c1-3-9-29-20-17(23)10-15(11-18(20)28-4-2)12-19-21(26)25(22(27)30-19)13-14-5-7-16(24)8-6-14/h3,5-8,10-12H,1,4,9,13H2,2H3
InChIKeyUDGAXPRWOLJBBQ-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.68
Rot. Bonds8

About 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2900932) has the molecular formula C22H19ClFNO4S and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2900932
Molecular FormulaC22H19ClFNO4S
Molecular Weight447.92 g/mol
Exact Mass447.07
IUPAC Name5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C22H19ClFNO4S/c1-3-9-29-20-17(23)10-15(11-18(20)28-4-2)12-19-21(26)25(22(27)30-19)13-14-5-7-16(24)8-6-14/h3,5-8,10-12H,1,4,9,13H2,2H3
InChIKeyUDGAXPRWOLJBBQ-UHFFFAOYSA-N
XLogP5.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.68
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

(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719964
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126064664
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1229053
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641826
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663812
(5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663578
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126057987
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663933
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124663842
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126235858
(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075735
2-[2-chloro-6-ethoxy-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126101471

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2900932) is 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is C=CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UDGAXPRWOLJBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4S/c1-3-9-29-20-17(23)10-15(11-18(20)28-4-2)12-19-21(26)25(22(27)30-19)13-14-5-7-16(24)8-6-14/h3,5-8,10-12H,1,4,9,13H2,2H3.
What are the key properties of 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.92 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2900932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).