(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H18N6O2S — CID 58312902

IUPAC(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O
InChIInChI=1S/C18H18N6O2S/c1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14/h2-7,12H,8-11H2,1H3/b15-12-
InChIKeyPLZGJCLPYWXSQP-QINSGFPZSA-N
MW382.45 g/mol
LogP1.86
Rot. Bonds3

About (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312902) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312902
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O
InChIInChI=1S/C18H18N6O2S/c1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14/h2-7,12H,8-11H2,1H3/b15-12-
InChIKeyPLZGJCLPYWXSQP-QINSGFPZSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756753
(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312703
(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 88931967
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312796
(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339554
5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123350907
(5Z)-5-[[2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 159732387
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312902) is (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O.
What is the InChIKey of (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PLZGJCLPYWXSQP-QINSGFPZSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14/h2-7,12H,8-11H2,1H3/b15-12-.
What are the key properties of (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 382.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).