2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H22N2O5S2 — CID 18774181

IUPAC2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C23H22N2O5S2/c1-14(2)17-5-3-4-6-18(17)24-20(26)13-30-16-9-7-15(8-10-16)11-19-22(29)25(12-21(27)28)23(31)32-19/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,27,28)/b19-11+
InChIKeyOYAIMBIPOXVVHS-YBFXNURJSA-N
MW470.57 g/mol
LogP4.11
Rot. Bonds8

About 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18774181) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID18774181
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C23H22N2O5S2/c1-14(2)17-5-3-4-6-18(17)24-20(26)13-30-16-9-7-15(8-10-16)11-19-22(29)25(12-21(27)28)23(31)32-19/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,27,28)/b19-11+
InChIKeyOYAIMBIPOXVVHS-YBFXNURJSA-N
XLogP4.11
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774182
propan-2-yl 2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 21216364
N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162641
2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4526574
2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide
CID 124665716
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126163419
N-(4-ethoxyphenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126264297
N-(2-fluorophenyl)-2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808331
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126208595
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)acetamide
CID 4756696

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18774181) is 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OYAIMBIPOXVVHS-YBFXNURJSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-14(2)17-5-3-4-6-18(17)24-20(26)13-30-16-9-7-15(8-10-16)11-19-22(29)25(12-21(27)28)23(31)32-19/h3-11,14H,12-13H2,1-2H3,(H,24,26)(H,27,28)/b19-11+.
What are the key properties of 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18774181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).