5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C22H24N2O5S — CID 3982363

IUPAC5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC
InChIInChI=1S/C22H24N2O5S/c1-4-11-29-17-6-5-16(12-18(17)28-3)13-19-21(26)24(22(27)30-19)14-20(25)23-9-7-15(2)8-10-23/h1,5-6,12-13,15H,7-11,14H2,2-3H3
InChIKeyGAZAUJQGTCDHCE-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.00
Rot. Bonds6

About 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3982363) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID3982363
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC
InChIInChI=1S/C22H24N2O5S/c1-4-11-29-17-6-5-16(12-18(17)28-3)13-19-21(26)24(22(27)30-19)14-20(25)23-9-7-15(2)8-10-23/h1,5-6,12-13,15H,7-11,14H2,2-3H3
InChIKeyGAZAUJQGTCDHCE-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 124550947
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665855
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275787
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 11840398
2-[[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126281934
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126360522
methyl 2-[2-bromo-4-[(E)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126278464
butyl 2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214146
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279466

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 3982363) is 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(C=C2SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC.
What is the InChIKey of 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GAZAUJQGTCDHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-11-29-17-6-5-16(12-18(17)28-3)13-19-21(26)24(22(27)30-19)14-20(25)23-9-7-15(2)8-10-23/h1,5-6,12-13,15H,7-11,14H2,2-3H3.
What are the key properties of 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3982363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).