2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

C25H18ClFN2O4S — CID 4283923

IUPAC2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C25H18ClFN2O4S/c26-18-12-17(10-11-21(18)33-15-23(30)28-20-9-5-4-8-19(20)27)13-22-24(31)29(25(32)34-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30)
InChIKeyINJHALBXQIVNJJ-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.73
Rot. Bonds7

About 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 4283923) has the molecular formula C25H18ClFN2O4S and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID4283923
Molecular FormulaC25H18ClFN2O4S
Molecular Weight496.95 g/mol
Exact Mass496.07
IUPAC Name2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C25H18ClFN2O4S/c26-18-12-17(10-11-21(18)33-15-23(30)28-20-9-5-4-8-19(20)27)13-22-24(31)29(25(32)34-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30)
InChIKeyINJHALBXQIVNJJ-UHFFFAOYSA-N
XLogP5.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.73
H-Bond Donors ≤ 51
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-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126387508
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126386308
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126375118
2-[2-chloro-4-[(Z)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126374378
2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126021099
methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392488
2-[4-[[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4999986
2-[2-methoxy-4-[[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 3702911
2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21380220
2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386934
N-(2-fluorophenyl)-2-[5-[(4-methoxy-3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2909219
2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 135458574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (CID 4283923) is 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1Cl)Nc1ccccc1F.
What is the InChIKey of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is INJHALBXQIVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4S/c26-18-12-17(10-11-21(18)33-15-23(30)28-20-9-5-4-8-19(20)27)13-22-24(31)29(25(32)34-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30).
What are the key properties of 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 496.95 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4283923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).