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

C20H19F2N5O2S — CID 58312743

IUPAC(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1
InChIInChI=1S/C20H19F2N5O2S/c1-20(21,22)13-2-4-15(5-3-13)26-8-10-27(11-9-26)18-23-7-6-14(24-18)12-16-17(28)25-19(29)30-16/h2-7,12H,8-11H2,1H3,(H,25,28,29)/b16-12-
InChIKeyZBNXLWMNHZWJDU-VBKFSLOCSA-N
MW431.47 g/mol
LogP3.24
Rot. Bonds4

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

(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312743) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312743
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1
InChIInChI=1S/C20H19F2N5O2S/c1-20(21,22)13-2-4-15(5-3-13)26-8-10-27(11-9-26)18-23-7-6-14(24-18)12-16-17(28)25-19(29)30-16/h2-7,12H,8-11H2,1H3,(H,25,28,29)/b16-12-
InChIKeyZBNXLWMNHZWJDU-VBKFSLOCSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.24
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-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312743) is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1.
What is the InChIKey of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZBNXLWMNHZWJDU-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-20(21,22)13-2-4-15(5-3-13)26-8-10-27(11-9-26)18-23-7-6-14(24-18)12-16-17(28)25-19(29)30-16/h2-7,12H,8-11H2,1H3,(H,25,28,29)/b16-12-.
What are the key properties of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.47 g/mol, XLogP of 3.24, 4 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-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).