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

C19H16F3N5O2S — CID 58312831

IUPAC(5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)S1
InChIInChI=1S/C19H16F3N5O2S/c20-19(21,22)12-1-3-14(4-2-12)26-7-9-27(10-8-26)17-23-6-5-13(24-17)11-15-16(28)25-18(29)30-15/h1-6,11H,7-10H2,(H,25,28,29)/b15-11-
InChIKeyDDXRUSJBERPTTJ-PTNGSMBKSA-N
MW435.43 g/mol
LogP3.15
Rot. Bonds3

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

(5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312831) has the molecular formula C19H16F3N5O2S and a molecular weight of 435.43 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312831
Molecular FormulaC19H16F3N5O2S
Molecular Weight435.43 g/mol
Exact Mass435.10
IUPAC Name(5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)S1
InChIInChI=1S/C19H16F3N5O2S/c20-19(21,22)12-1-3-14(4-2-12)26-7-9-27(10-8-26)17-23-6-5-13(24-17)11-15-16(28)25-18(29)30-15/h1-6,11H,7-10H2,(H,25,28,29)/b15-11-
InChIKeyDDXRUSJBERPTTJ-PTNGSMBKSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.15
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-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312831) is (5Z)-5-[[2-[4-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DDXRUSJBERPTTJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H16F3N5O2S/c20-19(21,22)12-1-3-14(4-2-12)26-7-9-27(10-8-26)17-23-6-5-13(24-17)11-15-16(28)25-18(29)30-15/h1-6,11H,7-10H2,(H,25,28,29)/b15-11-.
What are the key properties of (5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.43 g/mol, XLogP of 3.15, 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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).