tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

C22H21NO4S — CID 3398362

IUPACtert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C22H21NO4S/c1-22(2,3)27-19(24)14-23-20(25)18(28-21(23)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3
InChIKeyDRECUNLKHHRZRG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 3398362) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID3398362
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nametert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C22H21NO4S/c1-22(2,3)27-19(24)14-23-20(25)18(28-21(23)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3
InChIKeyDRECUNLKHHRZRG-UHFFFAOYSA-N
XLogP4.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
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

methyl 2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2174753
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6490530
tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 17046998
tert-butyl 2-[(5Z)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6087575
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-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 71832648
tert-butyl 2-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3947103
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
tert-butyl 2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490508
tert-butyl 2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490507
3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 137424431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 3398362) is tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is DRECUNLKHHRZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-22(2,3)27-19(24)14-23-20(25)18(28-21(23)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 395.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3398362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).