(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H17N5O2S — CID 118339267

IUPAC(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2nccc(N3CCN(c4ccccc4)CC3)n2)S1
InChIInChI=1S/C18H17N5O2S/c24-17-14(26-18(25)21-17)12-15-19-7-6-16(20-15)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,24,25)/b14-12+
InChIKeyXTRBNCOFYQFRNR-WYMLVPIESA-N
MW367.43 g/mol
LogP2.13
Rot. Bonds3

About (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339267) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339267
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2nccc(N3CCN(c4ccccc4)CC3)n2)S1
InChIInChI=1S/C18H17N5O2S/c24-17-14(26-18(25)21-17)12-15-19-7-6-16(20-15)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,24,25)/b14-12+
InChIKeyXTRBNCOFYQFRNR-WYMLVPIESA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.13
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

(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339489
5-[(4-chloropyrimidin-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76757002
(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
(5Z)-5-[[6-morpholin-4-yl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339504
2-[(E)-2-phenylethenyl]-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 42641419
(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-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148796335
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339263
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339492
(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312720
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5Z)-5-[(2-phenyltriazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 57489701

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339267) is (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2nccc(N3CCN(c4ccccc4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XTRBNCOFYQFRNR-WYMLVPIESA-N. The full InChI is InChI=1S/C18H17N5O2S/c24-17-14(26-18(25)21-17)12-15-19-7-6-16(20-15)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,24,25)/b14-12+.
What are the key properties of (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).