(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H19N3O3S — CID 18980163

IUPAC(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCC3CCCN3c3ccccn3)cc2)S1
InChIInChI=1S/C20H19N3O3S/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18/h1-2,5-10,12,15H,3-4,11,13H2,(H,22,24,25)/b17-12-
InChIKeyGRLCJTHTWOJWJS-ATVHPVEESA-N
MW381.46 g/mol
LogP3.45
Rot. Bonds5

About (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18980163) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18980163
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCC3CCCN3c3ccccn3)cc2)S1
InChIInChI=1S/C20H19N3O3S/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18/h1-2,5-10,12,15H,3-4,11,13H2,(H,22,24,25)/b17-12-
InChIKeyGRLCJTHTWOJWJS-ATVHPVEESA-N
XLogP3.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18980163) is (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCC3CCCN3c3ccccn3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GRLCJTHTWOJWJS-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18/h1-2,5-10,12,15H,3-4,11,13H2,(H,22,24,25)/b17-12-.
What are the key properties of (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18980163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).