5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C14H16ClN3O2S — CID 173069432

IUPAC5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NC1CCN(c2ccccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C14H15N3O2S.ClH/c15-10-5-6-17(8-10)11-4-2-1-3-9(11)7-12-13(18)16-14(19)20-12;/h1-4,7,10H,5-6,8,15H2,(H,16,18,19);1H
InChIKeyKRCJACPAOJSMKO-UHFFFAOYSA-N
MW325.82 g/mol
LogP1.97
Rot. Bonds2

About 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 173069432) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID173069432
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.NC1CCN(c2ccccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C14H15N3O2S.ClH/c15-10-5-6-17(8-10)11-4-2-1-3-9(11)7-12-13(18)16-14(19)20-12;/h1-4,7,10H,5-6,8,15H2,(H,16,18,19);1H
InChIKeyKRCJACPAOJSMKO-UHFFFAOYSA-N
XLogP1.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.97
H-Bond Donors ≤ 52
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 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 173069432) is 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NC1CCN(c2ccccc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is KRCJACPAOJSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S.ClH/c15-10-5-6-17(8-10)11-4-2-1-3-9(11)7-12-13(18)16-14(19)20-12;/h1-4,7,10H,5-6,8,15H2,(H,16,18,19);1H.
What are the key properties of 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 325.82 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 173069432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).