(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H19N3O2S — CID 58423384

IUPAC(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)C1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C16H19N3O2S/c1-18(2)12-7-8-19(10-12)13-6-4-3-5-11(13)9-14-15(20)17-16(21)22-14/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,20,21)/b14-9-
InChIKeyPRQMWOGCLLGXFR-ZROIWOOFSA-N
MW317.41 g/mol
LogP2.15
Rot. Bonds3

About (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58423384) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58423384
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)C1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C16H19N3O2S/c1-18(2)12-7-8-19(10-12)13-6-4-3-5-11(13)9-14-15(20)17-16(21)22-14/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,20,21)/b14-9-
InChIKeyPRQMWOGCLLGXFR-ZROIWOOFSA-N
XLogP2.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.15
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-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58423384) is (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)C1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PRQMWOGCLLGXFR-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-18(2)12-7-8-19(10-12)13-6-4-3-5-11(13)9-14-15(20)17-16(21)22-14/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,20,21)/b14-9-.
What are the key properties of (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 317.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58423384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).