(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H26N6O4S — CID 118339364

IUPAC(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C23H26N6O4S/c1-27(2)12-13-33-19-15-17(14-18-20(30)26-23(32)34-18)24-22(25-19)29-10-8-28(9-11-29)21(31)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,26,30,32)/b18-14-
InChIKeyXVBJAWQLGYLBNB-JXAWBTAJSA-N
MW482.57 g/mol
LogP1.70
Rot. Bonds7

About (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339364) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339364
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C23H26N6O4S/c1-27(2)12-13-33-19-15-17(14-18-20(30)26-23(32)34-18)24-22(25-19)29-10-8-28(9-11-29)21(31)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,26,30,32)/b18-14-
InChIKeyXVBJAWQLGYLBNB-JXAWBTAJSA-N
XLogP1.70
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339446
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339262
(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339453
(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339268
(5Z)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-(2-methoxyethoxy)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339744
(5Z)-5-[[2-(2-benzoyl-2,6-diazaspiro[3.3]heptan-6-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339564
4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide
CID 123964273
N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
CID 118339261
(5Z)-5-[[6-morpholin-4-yl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339504
(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339391
6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118339271
(5Z)-5-[[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-6-(furan-2-ylmethoxy)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339626

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339364) is (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)CCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(C(=O)c3ccccc3)CC2)n1.
What is the InChIKey of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XVBJAWQLGYLBNB-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-27(2)12-13-33-19-15-17(14-18-20(30)26-23(32)34-18)24-22(25-19)29-10-8-28(9-11-29)21(31)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,26,30,32)/b18-14-.
What are the key properties of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).