(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C11H12N2O2S — CID 50853636

IUPAC(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccn(C)c2)C1=O
InChIInChI=1S/C11H12N2O2S/c1-3-13-10(14)9(16-11(13)15)6-8-4-5-12(2)7-8/h4-7H,3H2,1-2H3/b9-6+
InChIKeyQYYMGKQQZBJFLE-RMKNXTFCSA-N
MW236.30 g/mol
LogP2.08
Rot. Bonds2

About (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50853636) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50853636
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccn(C)c2)C1=O
InChIInChI=1S/C11H12N2O2S/c1-3-13-10(14)9(16-11(13)15)6-8-4-5-12(2)7-8/h4-7H,3H2,1-2H3/b9-6+
InChIKeyQYYMGKQQZBJFLE-RMKNXTFCSA-N
XLogP2.08
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853642
(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 50853514
N-(4-methylphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853645
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1308336
(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853730
N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853649
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853666
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800
3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
11-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762221
4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50853636) is (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2ccn(C)c2)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QYYMGKQQZBJFLE-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-13-10(14)9(16-11(13)15)6-8-4-5-12(2)7-8/h4-7H,3H2,1-2H3/b9-6+.
What are the key properties of (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 236.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50853636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).