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

C20H18FN3O3S — CID 6490289

IUPAC(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccn2-c2ccccc2F)C1=O)N1CCCC1
InChIInChI=1S/C20H18FN3O3S/c21-15-7-1-2-8-16(15)23-11-5-6-14(23)12-17-19(26)24(20(27)28-17)13-18(25)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10,13H2/b17-12+
InChIKeyDHFSSYLITHZEJQ-SFQUDFHCSA-N
MW399.45 g/mol
LogP3.28
Rot. Bonds4

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

(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 6490289) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID6490289
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccn2-c2ccccc2F)C1=O)N1CCCC1
InChIInChI=1S/C20H18FN3O3S/c21-15-7-1-2-8-16(15)23-11-5-6-14(23)12-17-19(26)24(20(27)28-17)13-18(25)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10,13H2/b17-12+
InChIKeyDHFSSYLITHZEJQ-SFQUDFHCSA-N
XLogP3.28
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.28
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

5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 3463425
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126384167
methyl 2-[(5Z)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2178116
(5Z)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6103588
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4994903
(5Z)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6157323
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1491003
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)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6281239
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643190
5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3557811
ethyl 2-[5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209981

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 6490289) is (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccccc2F)C1=O)N1CCCC1.
What is the InChIKey of (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is DHFSSYLITHZEJQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-15-7-1-2-8-16(15)23-11-5-6-14(23)12-17-19(26)24(20(27)28-17)13-18(25)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10,13H2/b17-12+.
What are the key properties of (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6490289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).