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

C19H18FN5O2S — CID 58312688

IUPAC(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-2-3-15(14(20)10-12)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16/h2-5,10-11H,6-9H2,1H3,(H,23,26,27)/b16-11-
InChIKeyQVNKEPIHDCWCLZ-WJDWOHSUSA-N
MW399.45 g/mol
LogP2.57
Rot. Bonds3

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

(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312688) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312688
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-2-3-15(14(20)10-12)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16/h2-5,10-11H,6-9H2,1H3,(H,23,26,27)/b16-11-
InChIKeyQVNKEPIHDCWCLZ-WJDWOHSUSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312688) is (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1.
What is the InChIKey of (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QVNKEPIHDCWCLZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12-2-3-15(14(20)10-12)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16/h2-5,10-11H,6-9H2,1H3,(H,23,26,27)/b16-11-.
What are the key properties of (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).