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

C19H22N2O3S — CID 126070600

IUPAC(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O
InChIInChI=1S/C19H22N2O3S/c1-3-9-21-18(22)17(25-19(21)23)12-14-7-8-15(13-16(14)24-2)20-10-5-4-6-11-20/h3,7-8,12-13H,1,4-6,9-11H2,2H3/b17-12+
InChIKeyCOPQRCWZBHBMIR-SFQUDFHCSA-N
MW358.46 g/mol
LogP3.91
Rot. Bonds5

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

(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126070600) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126070600
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O
InChIInChI=1S/C19H22N2O3S/c1-3-9-21-18(22)17(25-19(21)23)12-14-7-8-15(13-16(14)24-2)20-10-5-4-6-11-20/h3,7-8,12-13H,1,4-6,9-11H2,2H3/b17-12+
InChIKeyCOPQRCWZBHBMIR-SFQUDFHCSA-N
XLogP3.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126246735
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126150201
N-(3-fluorophenyl)-2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249691
(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126072712
ethyl 2-[(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126259769
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886
3-prop-2-enyl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4573421
(5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126238133
2-[(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126258544

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126070600) is (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O.
What is the InChIKey of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is COPQRCWZBHBMIR-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-9-21-18(22)17(25-19(21)23)12-14-7-8-15(13-16(14)24-2)20-10-5-4-6-11-20/h3,7-8,12-13H,1,4-6,9-11H2,2H3/b17-12+.
What are the key properties of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 358.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126070600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).