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

C14H14ClN3O2S — CID 58423319

IUPAC(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CCN(c2cc(Cl)ccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C14H14ClN3O2S/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)/b12-5-/t10-/m0/s1
InChIKeyNLQUZLBPOZVPHA-IUIMMGEKSA-N
MW323.81 g/mol
LogP2.20
Rot. Bonds2

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

(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58423319) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58423319
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CCN(c2cc(Cl)ccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C14H14ClN3O2S/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)/b12-5-/t10-/m0/s1
InChIKeyNLQUZLBPOZVPHA-IUIMMGEKSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.20
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 (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58423319) is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is N[C@H]1CCN(c2cc(Cl)ccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NLQUZLBPOZVPHA-IUIMMGEKSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/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)/b12-5-/t10-/m0/s1.
What are the key properties of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 323.81 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58423319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).