(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione

C26H20N2O3S2 — CID 1368608

IUPAC(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1
InChIInChI=1S/C26H20N2O3S2/c1-17-10-12-18(13-11-17)16-23-25(30)27(26(31)33-23)15-14-24(29)28-19-6-2-4-8-21(19)32-22-9-5-3-7-20(22)28/h2-13,16H,14-15H2,1H3/b23-16+
InChIKeyCVKUPWMQRDPSDM-XQNSMLJCSA-N
MW472.59 g/mol
LogP6.25
Rot. Bonds4

About (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1368608) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID1368608
Molecular FormulaC26H20N2O3S2
Molecular Weight472.59 g/mol
Exact Mass472.09
IUPAC Name(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1
InChIInChI=1S/C26H20N2O3S2/c1-17-10-12-18(13-11-17)16-23-25(30)27(26(31)33-23)15-14-24(29)28-19-6-2-4-8-21(19)32-22-9-5-3-7-20(22)28/h2-13,16H,14-15H2,1H3/b23-16+
InChIKeyCVKUPWMQRDPSDM-XQNSMLJCSA-N
XLogP6.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione (CID 1368608) is (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2/SC(=O)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CVKUPWMQRDPSDM-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H20N2O3S2/c1-17-10-12-18(13-11-17)16-23-25(30)27(26(31)33-23)15-14-24(29)28-19-6-2-4-8-21(19)32-22-9-5-3-7-20(22)28/h2-13,16H,14-15H2,1H3/b23-16+.
What are the key properties of (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 472.59 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1368608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).