(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H16N2O2S2 — CID 11604610

IUPAC(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(C#CCN3c4ccccc4Sc4ccccc43)cc2)S1
InChIInChI=1S/C25H16N2O2S2/c28-24-23(31-25(29)26-24)16-18-13-11-17(12-14-18)6-5-15-27-19-7-1-3-9-21(19)30-22-10-4-2-8-20(22)27/h1-4,7-14,16H,15H2,(H,26,28,29)/b23-16-
InChIKeyLJQFCRFIVDLVSA-KQWNVCNZSA-N
MW440.55 g/mol
LogP5.66
Rot. Bonds2

About (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11604610) has the molecular formula C25H16N2O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11604610
Molecular FormulaC25H16N2O2S2
Molecular Weight440.55 g/mol
Exact Mass440.07
IUPAC Name(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(C#CCN3c4ccccc4Sc4ccccc43)cc2)S1
InChIInChI=1S/C25H16N2O2S2/c28-24-23(31-25(29)26-24)16-18-13-11-17(12-14-18)6-5-15-27-19-7-1-3-9-21(19)30-22-10-4-2-8-20(22)27/h1-4,7-14,16H,15H2,(H,26,28,29)/b23-16-
InChIKeyLJQFCRFIVDLVSA-KQWNVCNZSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11604610) is (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(C#CCN3c4ccccc4Sc4ccccc43)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LJQFCRFIVDLVSA-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H16N2O2S2/c28-24-23(31-25(29)26-24)16-18-13-11-17(12-14-18)6-5-15-27-19-7-1-3-9-21(19)30-22-10-4-2-8-20(22)27/h1-4,7-14,16H,15H2,(H,26,28,29)/b23-16-.
What are the key properties of (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.55 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(3-phenothiazin-10-ylprop-1-ynyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11604610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).