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

C16H19N3O4S — CID 58423122

IUPAC(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)c(N2CC[C@H](N)C2)cc1OC
InChIInChI=1S/C16H19N3O4S/c1-22-12-5-9(6-14-15(20)18-16(21)24-14)11(7-13(12)23-2)19-4-3-10(17)8-19/h5-7,10H,3-4,8,17H2,1-2H3,(H,18,20,21)/b14-6-/t10-/m0/s1
InChIKeyDLCOQRQLQHNTEG-PJJXNUOTSA-N
MW349.41 g/mol
LogP1.57
Rot. Bonds4

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

(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58423122) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58423122
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)c(N2CC[C@H](N)C2)cc1OC
InChIInChI=1S/C16H19N3O4S/c1-22-12-5-9(6-14-15(20)18-16(21)24-14)11(7-13(12)23-2)19-4-3-10(17)8-19/h5-7,10H,3-4,8,17H2,1-2H3,(H,18,20,21)/b14-6-/t10-/m0/s1
InChIKeyDLCOQRQLQHNTEG-PJJXNUOTSA-N
XLogP1.57
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123493788
5-[[2-[3-(2-aminoethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069366
5-[[2-[(3S)-3-(3-aminopropylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069375
5-[[2-(3-aminopyrrolidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069432
5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173069429
tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate
CID 91157335
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609479
tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate
CID 87385672
(5Z)-5-[(4,5-dimethoxy-2-pyridin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 58423183
5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 75137248
(5E)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262270
5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782287

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58423122) is (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)c(N2CC[C@H](N)C2)cc1OC.
What is the InChIKey of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DLCOQRQLQHNTEG-PJJXNUOTSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-22-12-5-9(6-14-15(20)18-16(21)24-14)11(7-13(12)23-2)19-4-3-10(17)8-19/h5-7,10H,3-4,8,17H2,1-2H3,(H,18,20,21)/b14-6-/t10-/m0/s1.
What are the key properties of (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 349.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58423122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).