ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate

C22H20FN3O5S — CID 26693004

IUPACethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H20FN3O5S/c1-2-31-21(29)25-17-5-3-4-15(13-17)19(27)24-10-11-26-20(28)18(32-22(26)30)12-14-6-8-16(23)9-7-14/h3-9,12-13H,2,10-11H2,1H3,(H,24,27)(H,25,29)/b18-12-
InChIKeyXLQRTADMRLMZMK-PDGQHHTCSA-N
MW457.48 g/mol
LogP3.86
Rot. Bonds7

About ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate

ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate (PubChem CID 26693004) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
PubChem CID26693004
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Nameethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H20FN3O5S/c1-2-31-21(29)25-17-5-3-4-15(13-17)19(27)24-10-11-26-20(28)18(32-22(26)30)12-14-6-8-16(23)9-7-14/h3-9,12-13H,2,10-11H2,1H3,(H,24,27)(H,25,29)/b18-12-
InChIKeyXLQRTADMRLMZMK-PDGQHHTCSA-N
XLogP3.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3399742
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55630381
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251
N-[5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 2519559
N-[5-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 4875172
N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27845138
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55765112
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate (CID 26693004) is ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate?
The InChIKey is XLQRTADMRLMZMK-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-2-31-21(29)25-17-5-3-4-15(13-17)19(27)24-10-11-26-20(28)18(32-22(26)30)12-14-6-8-16(23)9-7-14/h3-9,12-13H,2,10-11H2,1H3,(H,24,27)(H,25,29)/b18-12-.
What are the key properties of ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate?
ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate has a molecular weight of 457.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 26693004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).