tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H23FN2O4S — CID 17046978

IUPACtert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2F)C1=O
InChIInChI=1S/C20H23FN2O4S/c1-20(2,3)27-17(24)12-23-18(25)16(28-19(23)26)10-13-6-7-14(11-15(13)21)22-8-4-5-9-22/h6-7,10-11H,4-5,8-9,12H2,1-3H3/b16-10-
InChIKeyCTEGPXGUHLNCKF-YBEGLDIGSA-N
MW406.48 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 17046978) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID17046978
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Nametert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2F)C1=O
InChIInChI=1S/C20H23FN2O4S/c1-20(2,3)27-17(24)12-23-18(25)16(28-19(23)26)10-13-6-7-14(11-15(13)21)22-8-4-5-9-22/h6-7,10-11H,4-5,8-9,12H2,1-3H3/b16-10-
InChIKeyCTEGPXGUHLNCKF-YBEGLDIGSA-N
XLogP3.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6385306
tert-butyl 2-[5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4236455
methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3510357
ethyl 2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126246735
tert-butyl 2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 71832648
methyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177487
methyl 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177486
tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4283693
tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
methyl 2-[4-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3292515
tert-butyl 2-[5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4602562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 17046978) is tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2F)C1=O.
What is the InChIKey of tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CTEGPXGUHLNCKF-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-20(2,3)27-17(24)12-23-18(25)16(28-19(23)26)10-13-6-7-14(11-15(13)21)22-8-4-5-9-22/h6-7,10-11H,4-5,8-9,12H2,1-3H3/b16-10-.
What are the key properties of tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 406.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 17046978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).