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

C16H19N3O3S — CID 44609479

IUPAC(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CC[C@H](N)C1
InChIInChI=1S/C16H19N3O3S/c1-2-22-12-5-3-4-10(8-13-15(20)18-16(21)23-13)14(12)19-7-6-11(17)9-19/h3-5,8,11H,2,6-7,9,17H2,1H3,(H,18,20,21)/b13-8-/t11-/m0/s1
InChIKeyJZCLSXXFXYSNOS-LFTLCWSBSA-N
MW333.41 g/mol
LogP1.95
Rot. Bonds4

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

(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44609479) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44609479
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CC[C@H](N)C1
InChIInChI=1S/C16H19N3O3S/c1-2-22-12-5-3-4-10(8-13-15(20)18-16(21)23-13)14(12)19-7-6-11(17)9-19/h3-5,8,11H,2,6-7,9,17H2,1H3,(H,18,20,21)/b13-8-/t11-/m0/s1
InChIKeyJZCLSXXFXYSNOS-LFTLCWSBSA-N
XLogP1.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069432
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
2-[(3R)-3-aminopiperidin-1-yl]-3-ethoxybenzaldehyde
CID 89110220
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90763012
(5Z)-5-[[3-cyclobutyloxy-2-[(3R)-3-methylpiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920451
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58423122
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782287
5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90837457
5-[[2-chloro-3-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76804663
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
CID 87386311

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44609479) is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CC[C@H](N)C1.
What is the InChIKey of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JZCLSXXFXYSNOS-LFTLCWSBSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-22-12-5-3-4-10(8-13-15(20)18-16(21)23-13)14(12)19-7-6-11(17)9-19/h3-5,8,11H,2,6-7,9,17H2,1H3,(H,18,20,21)/b13-8-/t11-/m0/s1.
What are the key properties of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 333.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44609479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).