2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

C22H12Cl2N2O3S — CID 124666166

IUPAC2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)o1
InChIInChI=1S/C22H12Cl2N2O3S/c23-17-6-3-7-18(24)16(17)12-26-21(27)20(30-22(26)28)10-14-8-9-19(29-14)15-5-2-1-4-13(15)11-25/h1-10H,12H2/b20-10+
InChIKeyBMSSQUGRDSZMQF-KEBDBYFISA-N
MW455.32 g/mol
LogP6.36
Rot. Bonds4

About 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 124666166) has the molecular formula C22H12Cl2N2O3S and a molecular weight of 455.32 g/mol. Its IUPAC name is 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID124666166
Molecular FormulaC22H12Cl2N2O3S
Molecular Weight455.32 g/mol
Exact Mass453.99
IUPAC Name2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)o1
InChIInChI=1S/C22H12Cl2N2O3S/c23-17-6-3-7-18(24)16(17)12-26-21(27)20(30-22(26)28)10-14-8-9-19(29-14)15-5-2-1-4-13(15)11-25/h1-10H,12H2/b20-10+
InChIKeyBMSSQUGRDSZMQF-KEBDBYFISA-N
XLogP6.36
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.32
LogP ≤ 56.36
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

2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 5038804
2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 126355640
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126224190
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667641
2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126172493
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667874
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1495006
2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126164601
5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4085356
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640805
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218535
2-[[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126158350

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 124666166) is 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)o1.
What is the InChIKey of 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is BMSSQUGRDSZMQF-KEBDBYFISA-N. The full InChI is InChI=1S/C22H12Cl2N2O3S/c23-17-6-3-7-18(24)16(17)12-26-21(27)20(30-22(26)28)10-14-8-9-19(29-14)15-5-2-1-4-13(15)11-25/h1-10H,12H2/b20-10+.
What are the key properties of 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?
2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 455.32 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-[3-[(2,6-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 124666166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).