(5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H18FN3O2S — CID 87262222

IUPAC(5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)[C@H]1CCN(c2c(F)cccc2/C=C2/SC(=O)NC2=O)C1
InChIInChI=1S/C16H18FN3O2S/c1-19(2)11-6-7-20(9-11)14-10(4-3-5-12(14)17)8-13-15(21)18-16(22)23-13/h3-5,8,11H,6-7,9H2,1-2H3,(H,18,21,22)/b13-8+/t11-/m0/s1
InChIKeyJXEQKRLOKRCMML-ZWSXMNCCSA-N
MW335.40 g/mol
LogP2.29
Rot. Bonds3

About (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87262222) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87262222
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name(5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)[C@H]1CCN(c2c(F)cccc2/C=C2/SC(=O)NC2=O)C1
InChIInChI=1S/C16H18FN3O2S/c1-19(2)11-6-7-20(9-11)14-10(4-3-5-12(14)17)8-13-15(21)18-16(22)23-13/h3-5,8,11H,6-7,9H2,1-2H3,(H,18,21,22)/b13-8+/t11-/m0/s1
InChIKeyJXEQKRLOKRCMML-ZWSXMNCCSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.29
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 (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87262222) is (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)[C@H]1CCN(c2c(F)cccc2/C=C2/SC(=O)NC2=O)C1.
What is the InChIKey of (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JXEQKRLOKRCMML-ZWSXMNCCSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-19(2)11-6-7-20(9-11)14-10(4-3-5-12(14)17)8-13-15(21)18-16(22)23-13/h3-5,8,11H,6-7,9H2,1-2H3,(H,18,21,22)/b13-8+/t11-/m0/s1.
What are the key properties of (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 335.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87262222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).