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

C18H17F2N7O2S — CID 58312709

IUPAC(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1
InChIInChI=1S/C18H17F2N7O2S/c1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12/h2-5,10H,6-9H2,1H3,(H,25,28,29)/b12-10-
InChIKeyRSHUBLWMDCNULA-BENRWUELSA-N
MW433.44 g/mol
LogP2.03
Rot. Bonds4

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

(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312709) has the molecular formula C18H17F2N7O2S and a molecular weight of 433.44 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312709
Molecular FormulaC18H17F2N7O2S
Molecular Weight433.44 g/mol
Exact Mass433.11
IUPAC Name(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1
InChIInChI=1S/C18H17F2N7O2S/c1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12/h2-5,10H,6-9H2,1H3,(H,25,28,29)/b12-10-
InChIKeyRSHUBLWMDCNULA-BENRWUELSA-N
XLogP2.03
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312709) is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.
What is the InChIKey of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RSHUBLWMDCNULA-BENRWUELSA-N. The full InChI is InChI=1S/C18H17F2N7O2S/c1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12/h2-5,10H,6-9H2,1H3,(H,25,28,29)/b12-10-.
What are the key properties of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).