(5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C17H11NO3S2 — CID 71458386

IUPAC(5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccs3)cc2)S1
InChIInChI=1S/C17H11NO3S2/c19-13(14-2-1-9-22-14)8-7-11-3-5-12(6-4-11)10-15-16(20)18-17(21)23-15/h1-10H,(H,18,20,21)/b8-7+,15-10-
InChIKeyYSFNZRGXZUYEIG-XDOICYCNSA-N
MW341.41 g/mol
LogP3.97
Rot. Bonds4

About (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71458386) has the molecular formula C17H11NO3S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71458386
Molecular FormulaC17H11NO3S2
Molecular Weight341.41 g/mol
Exact Mass341.02
IUPAC Name(5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccs3)cc2)S1
InChIInChI=1S/C17H11NO3S2/c19-13(14-2-1-9-22-14)8-7-11-3-5-12(6-4-11)10-15-16(20)18-17(21)23-15/h1-10H,(H,18,20,21)/b8-7+,15-10-
InChIKeyYSFNZRGXZUYEIG-XDOICYCNSA-N
XLogP3.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71458386) is (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccs3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YSFNZRGXZUYEIG-XDOICYCNSA-N. The full InChI is InChI=1S/C17H11NO3S2/c19-13(14-2-1-9-22-14)8-7-11-3-5-12(6-4-11)10-15-16(20)18-17(21)23-15/h1-10H,(H,18,20,21)/b8-7+,15-10-.
What are the key properties of (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 341.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71458386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).