(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H17FN2O3S — CID 126216366

IUPAC(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H17FN2O3S/c22-17-7-5-14(6-8-17)11-18-20(26)24(21(27)28-18)13-19(25)23-10-9-15-3-1-2-4-16(15)12-23/h1-8,11H,9-10,12-13H2/b18-11-
InChIKeyFGNWTRVPERUHAT-WQRHYEAKSA-N
MW396.44 g/mol
LogP3.45
Rot. Bonds3

About (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126216366) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126216366
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H17FN2O3S/c22-17-7-5-14(6-8-17)11-18-20(26)24(21(27)28-18)13-19(25)23-10-9-15-3-1-2-4-16(15)12-23/h1-8,11H,9-10,12-13H2/b18-11-
InChIKeyFGNWTRVPERUHAT-WQRHYEAKSA-N
XLogP3.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.45
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'}

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Related Compounds

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6038858
(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
(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
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126278855
(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
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126373984
2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 126374870
3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988
(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
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126280707

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126216366) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FGNWTRVPERUHAT-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c22-17-7-5-14(6-8-17)11-18-20(26)24(21(27)28-18)13-19(25)23-10-9-15-3-1-2-4-16(15)12-23/h1-8,11H,9-10,12-13H2/b18-11-.
What are the key properties of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126216366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).