N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H23FN2O4S — CID 126187109

IUPACN-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1
InChIInChI=1S/C27H23FN2O4S/c1-2-18-7-11-21(12-8-18)29-25(31)16-30-26(32)24(35-27(30)33)15-19-9-13-22(14-10-19)34-17-20-5-3-4-6-23(20)28/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-15+
InChIKeyWKMYLNXQLQQANI-BUVRLJJBSA-N
MW490.56 g/mol
LogP5.64
Rot. Bonds8

About N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126187109) has the molecular formula C27H23FN2O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126187109
Molecular FormulaC27H23FN2O4S
Molecular Weight490.56 g/mol
Exact Mass490.14
IUPAC NameN-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1
InChIInChI=1S/C27H23FN2O4S/c1-2-18-7-11-21(12-8-18)29-25(31)16-30-26(32)24(35-27(30)33)15-19-9-13-22(14-10-19)34-17-20-5-3-4-6-23(20)28/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-15+
InChIKeyWKMYLNXQLQQANI-BUVRLJJBSA-N
XLogP5.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.64
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-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126173549
propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126175203
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126106873
N-(2,5-dimethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126359526
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665536
N-(4-bromophenyl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126158690
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126359385
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
2-[5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5041611
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654409
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205207

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126187109) is N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is WKMYLNXQLQQANI-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c1-2-18-7-11-21(12-8-18)29-25(31)16-30-26(32)24(35-27(30)33)15-19-9-13-22(14-10-19)34-17-20-5-3-4-6-23(20)28/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-15+.
What are the key properties of N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 490.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126187109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).