3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H16ClNO4S — CID 2901154

IUPAC3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC
InChIInChI=1S/C21H16ClNO4S/c1-3-11-27-17-10-5-14(12-18(17)26-4-2)13-19-20(24)23(21(25)28-19)16-8-6-15(22)7-9-16/h1,5-10,12-13H,4,11H2,2H3
InChIKeyYFBIOMGGBIJLKV-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.99
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2901154) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2901154
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC
InChIInChI=1S/C21H16ClNO4S/c1-3-11-27-17-10-5-14(12-18(17)26-4-2)13-19-20(24)23(21(25)28-19)16-8-6-15(22)7-9-16/h1,5-10,12-13H,4,11H2,2H3
InChIKeyYFBIOMGGBIJLKV-UHFFFAOYSA-N
XLogP4.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.99
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

3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
(5E)-3-(4-chlorophenyl)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87241484
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196639
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201198
(5Z)-3-(2-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126063552
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 4753318
(5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126085819
(5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126276937
ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1231666
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2901154) is 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(C=C2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YFBIOMGGBIJLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-3-11-27-17-10-5-14(12-18(17)26-4-2)13-19-20(24)23(21(25)28-19)16-8-6-15(22)7-9-16/h1,5-10,12-13H,4,11H2,2H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 413.88 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2901154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).