(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C17H15FN2O3S — CID 126133114

IUPAC(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cccn2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H15FN2O3S/c1-23-10-9-20-16(21)15(24-17(20)22)11-14-3-2-8-19(14)13-6-4-12(18)5-7-13/h2-8,11H,9-10H2,1H3/b15-11+
InChIKeyHSZGXDOQNSSJPM-RVDMUPIBSA-N
MW346.38 g/mol
LogP3.30
Rot. Bonds5

About (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126133114) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126133114
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cccn2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H15FN2O3S/c1-23-10-9-20-16(21)15(24-17(20)22)11-14-3-2-8-19(14)13-6-4-12(18)5-7-13/h2-8,11H,9-10H2,1H3/b15-11+
InChIKeyHSZGXDOQNSSJPM-RVDMUPIBSA-N
XLogP3.30
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(3-methoxypropyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126242035
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139765
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377360
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260470
5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 4646111
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126073478
(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242668
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1494138
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1311065
(5Z)-3-[2-(4-methylphenoxy)ethyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21374627
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126133114) is (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cccn2-c2ccc(F)cc2)C1=O.
What is the InChIKey of (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is HSZGXDOQNSSJPM-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-23-10-9-20-16(21)15(24-17(20)22)11-14-3-2-8-19(14)13-6-4-12(18)5-7-13/h2-8,11H,9-10H2,1H3/b15-11+.
What are the key properties of (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 346.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126133114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).