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

C14H15N3O2S — CID 44609634

IUPAC(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C14H15N3O2S/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)/b12-7-/t10-/m0/s1
InChIKeyOINUTZGUCFIHAF-BZPKPHBRSA-N
MW289.36 g/mol
LogP1.55
Rot. Bonds2

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

(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44609634) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44609634
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C14H15N3O2S/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)/b12-7-/t10-/m0/s1
InChIKeyOINUTZGUCFIHAF-BZPKPHBRSA-N
XLogP1.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.55
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]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44609634) is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is N[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OINUTZGUCFIHAF-BZPKPHBRSA-N. The full InChI is InChI=1S/C14H15N3O2S/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)/b12-7-/t10-/m0/s1.
What are the key properties of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 289.36 g/mol, XLogP of 1.55, 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]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44609634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).