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

C14H18N2O3S — CID 126260470

IUPAC(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCCn1cccc1/C=C1/SC(=O)N(CCCOC)C1=O
InChIInChI=1S/C14H18N2O3S/c1-3-15-7-4-6-11(15)10-12-13(17)16(14(18)20-12)8-5-9-19-2/h4,6-7,10H,3,5,8-9H2,1-2H3/b12-10+
InChIKeyWPTOQLAWXXTYKH-ZRDIBKRKSA-N
MW294.38 g/mol
LogP2.58
Rot. Bonds6

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

(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126260470) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126260470
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCCn1cccc1/C=C1/SC(=O)N(CCCOC)C1=O
InChIInChI=1S/C14H18N2O3S/c1-3-15-7-4-6-11(15)10-12-13(17)16(14(18)20-12)8-5-9-19-2/h4,6-7,10H,3,5,8-9H2,1-2H3/b12-10+
InChIKeyWPTOQLAWXXTYKH-ZRDIBKRKSA-N
XLogP2.58
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(1-ethylpyrrol-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139765
(5E)-3-(3-methoxypropyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126242035
(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242668
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126133114
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029691
(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015438
(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242514
(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126104298
(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126236333
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126252801
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252278

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126260470) is (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is CCn1cccc1/C=C1/SC(=O)N(CCCOC)C1=O.
What is the InChIKey of (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is WPTOQLAWXXTYKH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-15-7-4-6-11(15)10-12-13(17)16(14(18)20-12)8-5-9-19-2/h4,6-7,10H,3,5,8-9H2,1-2H3/b12-10+.
What are the key properties of (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 294.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126260470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).