(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C17H14N2O5S2 — CID 142160039

IUPAC(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCC=CCN3C(=O)CSC3=O)cc2)S1
InChIInChI=1S/C17H14N2O5S2/c20-14-10-25-17(23)19(14)7-1-2-8-24-12-5-3-11(4-6-12)9-13-15(21)18-16(22)26-13/h1-6,9H,7-8,10H2,(H,18,21,22)/b2-1?,13-9-
InChIKeyYLNRCAKTVFLWJD-RCPXMSRMSA-N
MW390.44 g/mol
LogP2.64
Rot. Bonds6

About (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 142160039) has the molecular formula C17H14N2O5S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID142160039
Molecular FormulaC17H14N2O5S2
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC Name(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCC=CCN3C(=O)CSC3=O)cc2)S1
InChIInChI=1S/C17H14N2O5S2/c20-14-10-25-17(23)19(14)7-1-2-8-24-12-5-3-11(4-6-12)9-13-15(21)18-16(22)26-13/h1-6,9H,7-8,10H2,(H,18,21,22)/b2-1?,13-9-
InChIKeyYLNRCAKTVFLWJD-RCPXMSRMSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 142160039) is (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCC=CCN3C(=O)CSC3=O)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YLNRCAKTVFLWJD-RCPXMSRMSA-N. The full InChI is InChI=1S/C17H14N2O5S2/c20-14-10-25-17(23)19(14)7-1-2-8-24-12-5-3-11(4-6-12)9-13-15(21)18-16(22)26-13/h1-6,9H,7-8,10H2,(H,18,21,22)/b2-1?,13-9-.
What are the key properties of (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)but-2-enoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142160039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).