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

C21H19N3O2S — CID 126078619

IUPAC(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O
InChIInChI=1S/C21H19N3O2S/c1-4-23-20(25)19(27-21(23)26)12-16-10-13(2)24(14(16)3)17-7-8-18-15(11-17)6-5-9-22-18/h5-12H,4H2,1-3H3/b19-12+
InChIKeyJLQBDGMLLOVGFQ-XDHOZWIPSA-N
MW377.47 g/mol
LogP4.70
Rot. Bonds3

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

(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126078619) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126078619
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O
InChIInChI=1S/C21H19N3O2S/c1-4-23-20(25)19(27-21(23)26)12-16-10-13(2)24(14(16)3)17-7-8-18-15(11-17)6-5-9-22-18/h5-12H,4H2,1-3H3/b19-12+
InChIKeyJLQBDGMLLOVGFQ-XDHOZWIPSA-N
XLogP4.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126151902
3-ethyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1306735
(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318199
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126250321
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320132
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126076104
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137050751
(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1281871
(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376951
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 3837048
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6083714

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126078619) is (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-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-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=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-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is JLQBDGMLLOVGFQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-4-23-20(25)19(27-21(23)26)12-16-10-13(2)24(14(16)3)17-7-8-18-15(11-17)6-5-9-22-18/h5-12H,4H2,1-3H3/b19-12+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 377.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126078619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).