ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C22H20FN3O6S — CID 18807677

IUPACethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)SC(CC(=O)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H20FN3O6S/c1-2-32-21(30)13-3-7-15(8-4-13)25-19(28)12-26-20(29)17(33-22(26)31)11-18(27)24-16-9-5-14(23)6-10-16/h3-10,17H,2,11-12H2,1H3,(H,24,27)(H,25,28)
InChIKeySHHWVTLZSYQNQH-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.03
Rot. Bonds8

About ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 18807677) has the molecular formula C22H20FN3O6S and a molecular weight of 473.48 g/mol. Its IUPAC name is ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID18807677
Molecular FormulaC22H20FN3O6S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Nameethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)SC(CC(=O)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H20FN3O6S/c1-2-32-21(30)13-3-7-15(8-4-13)25-19(28)12-26-20(29)17(33-22(26)31)11-18(27)24-16-9-5-14(23)6-10-16/h3-10,17H,2,11-12H2,1H3,(H,24,27)(H,25,28)
InChIKeySHHWVTLZSYQNQH-UHFFFAOYSA-N
XLogP3.03
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
CID 7172834
ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565
methyl 4-[[2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41473900
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650
2-[(5S)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 7358070
2-[(5S)-2,4-dioxo-5-phenacyl-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2146125
ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98308138
2-[5-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 23762747
ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 5237078
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 18807677) is ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)SC(CC(=O)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is SHHWVTLZSYQNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O6S/c1-2-32-21(30)13-3-7-15(8-4-13)25-19(28)12-26-20(29)17(33-22(26)31)11-18(27)24-16-9-5-14(23)6-10-16/h3-10,17H,2,11-12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 473.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18807677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).