5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H15F3N2O2S2 — CID 73027040

IUPAC5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(C#CCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc2)S1
InChIInChI=1S/C26H15F3N2O2S2/c27-26(28,29)18-11-12-22-20(15-18)31(19-5-1-2-6-21(19)34-22)13-3-4-16-7-9-17(10-8-16)14-23-24(32)30-25(33)35-23/h1-2,5-12,14-15H,13H2,(H,30,32,33)
InChIKeyAQRBBSSMMBZGAK-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.68
Rot. Bonds2

About 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73027040) has the molecular formula C26H15F3N2O2S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73027040
Molecular FormulaC26H15F3N2O2S2
Molecular Weight508.55 g/mol
Exact Mass508.05
IUPAC Name5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(C#CCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc2)S1
InChIInChI=1S/C26H15F3N2O2S2/c27-26(28,29)18-11-12-22-20(15-18)31(19-5-1-2-6-21(19)34-22)13-3-4-16-7-9-17(10-8-16)14-23-24(32)30-25(33)35-23/h1-2,5-12,14-15H,13H2,(H,30,32,33)
InChIKeyAQRBBSSMMBZGAK-UHFFFAOYSA-N
XLogP6.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.68
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 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73027040) is 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(C#CCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc2)S1.
What is the InChIKey of 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AQRBBSSMMBZGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F3N2O2S2/c27-26(28,29)18-11-12-22-20(15-18)31(19-5-1-2-6-21(19)34-22)13-3-4-16-7-9-17(10-8-16)14-23-24(32)30-25(33)35-23/h1-2,5-12,14-15H,13H2,(H,30,32,33).
What are the key properties of 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.55 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]prop-1-ynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73027040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).