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

C26H28N2O6S — CID 21216364

IUPACpropan-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
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)C1=O
InChIInChI=1S/C26H28N2O6S/c1-16(2)20-7-5-6-8-21(20)27-23(29)15-33-19-11-9-18(10-12-19)13-22-25(31)28(26(32)35-22)14-24(30)34-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,29)/b22-13+
InChIKeyZSAVWDWGCPKLNK-LPYMAVHISA-N
MW496.59 g/mol
LogP4.82
Rot. Bonds9

About 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

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 (PubChem CID 21216364) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID21216364
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Namepropan-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
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)C1=O
InChIInChI=1S/C26H28N2O6S/c1-16(2)20-7-5-6-8-21(20)27-23(29)15-33-19-11-9-18(10-12-19)13-22-25(31)28(26(32)35-22)14-24(30)34-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,29)/b22-13+
InChIKeyZSAVWDWGCPKLNK-LPYMAVHISA-N
XLogP4.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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-[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-[(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
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
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213548
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-methylpropyl 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213137
2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126282262
2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126157862
2-[4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126231517
2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665851
N-(2-bromophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126345628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is ZSAVWDWGCPKLNK-LPYMAVHISA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-16(2)20-7-5-6-8-21(20)27-23(29)15-33-19-11-9-18(10-12-19)13-22-25(31)28(26(32)35-22)14-24(30)34-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,29)/b22-13+.
What are the key properties of 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?
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 has a molecular weight of 496.59 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21216364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).