(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H25N5O2S — CID 58312720

IUPAC(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C(c2ccccc2)N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1
InChIInChI=1S/C26H25N5O2S/c1-18-7-9-20(10-8-18)23(19-5-3-2-4-6-19)30-13-15-31(16-14-30)25-27-12-11-21(28-25)17-22-24(32)29-26(33)34-22/h2-12,17,23H,13-16H2,1H3,(H,29,32,33)/b22-17-
InChIKeyQJFNWLFDOKTYLB-XLNRJJMWSA-N
MW471.59 g/mol
LogP4.02
Rot. Bonds5

About (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312720) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312720
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C(c2ccccc2)N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1
InChIInChI=1S/C26H25N5O2S/c1-18-7-9-20(10-8-18)23(19-5-3-2-4-6-19)30-13-15-31(16-14-30)25-27-12-11-21(28-25)17-22-24(32)29-26(33)34-22/h2-12,17,23H,13-16H2,1H3,(H,29,32,33)/b22-17-
InChIKeyQJFNWLFDOKTYLB-XLNRJJMWSA-N
XLogP4.02
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(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-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]-1,3-thiazolidine-2,4-dione
CID 75992526
5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992125
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102
5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144844
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123960903
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
(5Z)-5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571662
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312720) is (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(c2ccccc2)N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1.
What is the InChIKey of (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QJFNWLFDOKTYLB-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-18-7-9-20(10-8-18)23(19-5-3-2-4-6-19)30-13-15-31(16-14-30)25-27-12-11-21(28-25)17-22-24(32)29-26(33)34-22/h2-12,17,23H,13-16H2,1H3,(H,29,32,33)/b22-17-.
What are the key properties of (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).