(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C22H21N3O3S — CID 126151902

IUPAC(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O
InChIInChI=1S/C22H21N3O3S/c1-14-11-17(13-20-21(26)24(9-10-28-3)22(27)29-20)15(2)25(14)18-6-7-19-16(12-18)5-4-8-23-19/h4-8,11-13H,9-10H2,1-3H3/b20-13+
InChIKeyRFBFNUDYPSTDQC-DEDYPNTBSA-N
MW407.50 g/mol
LogP4.33
Rot. Bonds5

About (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126151902) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126151902
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O
InChIInChI=1S/C22H21N3O3S/c1-14-11-17(13-20-21(26)24(9-10-28-3)22(27)29-20)15(2)25(14)18-6-7-19-16(12-18)5-4-8-23-19/h4-8,11-13H,9-10H2,1-3H3/b20-13+
InChIKeyRFBFNUDYPSTDQC-DEDYPNTBSA-N
XLogP4.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126078619
ethyl 2-[(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050765
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126151728
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126250321
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126137749
4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126142714
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147157
ethyl 4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138203
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126138742
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126251972
2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126147017
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126141277

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126151902) is (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is RFBFNUDYPSTDQC-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-11-17(13-20-21(26)24(9-10-28-3)22(27)29-20)15(2)25(14)18-6-7-19-16(12-18)5-4-8-23-19/h4-8,11-13H,9-10H2,1-3H3/b20-13+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 407.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126151902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).