5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C37H34N12O4S2 — CID 161181285

IUPAC5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2ncnc3ccc(C=C4SC(=O)NC4=O)cc23)CC1.O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCN(c5ncccn5)CC4)c3c2)S1
InChIInChI=1S/C20H17N7O2S.C17H17N5O2S/c28-18-16(30-20(29)25-18)11-13-2-3-15-14(10-13)17(24-12-23-15)26-6-8-27(9-7-26)19-21-4-1-5-22-19;1-21-4-6-22(7-5-21)15-12-8-11(2-3-13(12)18-10-19-15)9-14-16(23)20-17(24)25-14/h1-5,10-12H,6-9H2,(H,25,28,29);2-3,8-10H,4-7H2,1H3,(H,20,23,24)
InChIKeyUSMJSWAJVLEQDF-UHFFFAOYSA-N
MW774.89 g/mol
LogP3.78
Rot. Bonds5

About 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 161181285) has the molecular formula C37H34N12O4S2 and a molecular weight of 774.89 g/mol. Its IUPAC name is 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID161181285
Molecular FormulaC37H34N12O4S2
Molecular Weight774.89 g/mol
Exact Mass774.23
IUPAC Name5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2ncnc3ccc(C=C4SC(=O)NC4=O)cc23)CC1.O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCN(c5ncccn5)CC4)c3c2)S1
InChIInChI=1S/C20H17N7O2S.C17H17N5O2S/c28-18-16(30-20(29)25-18)11-13-2-3-15-14(10-13)17(24-12-23-15)26-6-8-27(9-7-26)19-21-4-1-5-22-19;1-21-4-6-22(7-5-21)15-12-8-11(2-3-13(12)18-10-19-15)9-14-16(23)20-17(24)25-14/h1-5,10-12H,6-9H2,(H,25,28,29);2-3,8-10H,4-7H2,1H3,(H,20,23,24)
InChIKeyUSMJSWAJVLEQDF-UHFFFAOYSA-N
XLogP3.78
TPSA182.64 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.89
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 161181285) is 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCN(c2ncnc3ccc(C=C4SC(=O)NC4=O)cc23)CC1.O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCN(c5ncccn5)CC4)c3c2)S1.
What is the InChIKey of 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is USMJSWAJVLEQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S.C17H17N5O2S/c28-18-16(30-20(29)25-18)11-13-2-3-15-14(10-13)17(24-12-23-15)26-6-8-27(9-7-26)19-21-4-1-5-22-19;1-21-4-6-22(7-5-21)15-12-8-11(2-3-13(12)18-10-19-15)9-14-16(23)20-17(24)25-14/h1-5,10-12H,6-9H2,(H,25,28,29);2-3,8-10H,4-7H2,1H3,(H,20,23,24).
What are the key properties of 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 774.89 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 161181285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).