(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

C25H20FN3O3S — CID 126384167

IUPAC(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
SMILESO=C(CN1C(=O)S/C(=C\c2cccn2-c2ccccc2F)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H20FN3O3S/c26-20-9-3-4-10-21(20)28-12-5-8-19(28)14-22-24(31)29(25(32)33-22)16-23(30)27-13-11-17-6-1-2-7-18(17)15-27/h1-10,12,14H,11,13,15-16H2/b22-14-
InChIKeyXYXCHIUSCWVZOI-HMAPJEAMSA-N
MW461.52 g/mol
LogP4.24
Rot. Bonds4

About (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

(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 (PubChem CID 126384167) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126384167
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name(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
SMILESO=C(CN1C(=O)S/C(=C\c2cccn2-c2ccccc2F)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H20FN3O3S/c26-20-9-3-4-10-21(20)28-12-5-8-19(28)14-22-24(31)29(25(32)33-22)16-23(30)27-13-11-17-6-1-2-7-18(17)15-27/h1-10,12,14H,11,13,15-16H2/b22-14-
InChIKeyXYXCHIUSCWVZOI-HMAPJEAMSA-N
XLogP4.24
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.24
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'}

Analyze (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 with MolForge

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Related Compounds

(5E)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6490289
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126380152
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-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126382592
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126383732
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
methyl 2-[(5Z)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2178116
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6038858
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126359773
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126363136
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214238

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccccc2F)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is XYXCHIUSCWVZOI-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-20-9-3-4-10-21(20)28-12-5-8-19(28)14-22-24(31)29(25(32)33-22)16-23(30)27-13-11-17-6-1-2-7-18(17)15-27/h1-10,12,14H,11,13,15-16H2/b22-14-.
What are the key properties of (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?
(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 has a molecular weight of 461.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126384167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).