(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H19N3O6S — CID 126360777

IUPAC(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H19N3O6S/c29-23(26-12-11-16-5-1-2-6-17(16)14-26)15-27-24(30)22(35-25(27)31)13-18-9-10-21(34-18)19-7-3-4-8-20(19)28(32)33/h1-10,13H,11-12,14-15H2/b22-13+
InChIKeyBSGRELASSYOZMO-LPYMAVHISA-N
MW489.51 g/mol
LogP4.48
Rot. Bonds5

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

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126360777) has the molecular formula C25H19N3O6S and a molecular weight of 489.51 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126360777
Molecular FormulaC25H19N3O6S
Molecular Weight489.51 g/mol
Exact Mass489.10
IUPAC Name(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H19N3O6S/c29-23(26-12-11-16-5-1-2-6-17(16)14-26)15-27-24(30)22(35-25(27)31)13-18-9-10-21(34-18)19-7-3-4-8-20(19)28(32)33/h1-10,13H,11-12,14-15H2/b22-13+
InChIKeyBSGRELASSYOZMO-LPYMAVHISA-N
XLogP4.48
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126387039
N-(4-morpholin-4-ylphenyl)-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126152694
(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126347256
(5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124652595
2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126277774
N-(4-methoxyphenyl)-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165625
(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)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
N-(2,4-difluorophenyl)-2-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4006586
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
methyl 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 126223148
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126360777) is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BSGRELASSYOZMO-LPYMAVHISA-N. The full InChI is InChI=1S/C25H19N3O6S/c29-23(26-12-11-16-5-1-2-6-17(16)14-26)15-27-24(30)22(35-25(27)31)13-18-9-10-21(34-18)19-7-3-4-8-20(19)28(32)33/h1-10,13H,11-12,14-15H2/b22-13+.
What are the key properties of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 489.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126360777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).