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

C14H15Cl2N3O2S — CID 173069429

IUPAC5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.N[C@H]1CCN(c2cc(Cl)ccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C14H14ClN3O2S.ClH/c15-9-2-1-8(5-12-13(19)17-14(20)21-12)11(6-9)18-4-3-10(16)7-18;/h1-2,5-6,10H,3-4,7,16H2,(H,17,19,20);1H/t10-;/m0./s1
InChIKeyDTAUNSRLBNWGKO-PPHPATTJSA-N
MW360.27 g/mol
LogP2.62
Rot. Bonds2

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

5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 173069429) has the molecular formula C14H15Cl2N3O2S and a molecular weight of 360.27 g/mol. Its IUPAC name is 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID173069429
Molecular FormulaC14H15Cl2N3O2S
Molecular Weight360.27 g/mol
Exact Mass359.03
IUPAC Name5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.N[C@H]1CCN(c2cc(Cl)ccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C14H14ClN3O2S.ClH/c15-9-2-1-8(5-12-13(19)17-14(20)21-12)11(6-9)18-4-3-10(16)7-18;/h1-2,5-6,10H,3-4,7,16H2,(H,17,19,20);1H/t10-;/m0./s1
InChIKeyDTAUNSRLBNWGKO-PPHPATTJSA-N
XLogP2.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.62
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-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 173069429) is 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.N[C@H]1CCN(c2cc(Cl)ccc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is DTAUNSRLBNWGKO-PPHPATTJSA-N. The full InChI is InChI=1S/C14H14ClN3O2S.ClH/c15-9-2-1-8(5-12-13(19)17-14(20)21-12)11(6-9)18-4-3-10(16)7-18;/h1-2,5-6,10H,3-4,7,16H2,(H,17,19,20);1H/t10-;/m0./s1.
What are the key properties of 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 360.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 173069429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).