N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide

C25H22N2O4S — CID 92531239

IUPACN-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESCOc1ccc([C@@H]2S/C(=C/c3ccc(O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O4S/c1-31-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(32-25)15-18-7-11-20(28)12-8-18/h2-15,25,28H,16H2,1H3,(H,26,29)/b22-15+/t25-/m0/s1
InChIKeyUSNKAGHCIDPJNQ-DIXABZHVSA-N
MW446.53 g/mol
LogP4.29
Rot. Bonds6

About N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide

N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 92531239) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide
PubChem CID92531239
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC NameN-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESCOc1ccc([C@@H]2S/C(=C/c3ccc(O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O4S/c1-31-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(32-25)15-18-7-11-20(28)12-8-18/h2-15,25,28H,16H2,1H3,(H,26,29)/b22-15+/t25-/m0/s1
InChIKeyUSNKAGHCIDPJNQ-DIXABZHVSA-N
XLogP4.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide
CID 20832160
N-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 5467494
N-[(5E)-5-benzylidene-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 46910363
N-[6-chloro-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenylacetamide
CID 18886967
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one
CID 91098288
4-[(E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enyl]phenol
CID 46867451
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 40871901
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40871906
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 92531239) is N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide is COc1ccc([C@@H]2S/C(=C/c3ccc(O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The InChIKey is USNKAGHCIDPJNQ-DIXABZHVSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-31-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(32-25)15-18-7-11-20(28)12-8-18/h2-15,25,28H,16H2,1H3,(H,26,29)/b22-15+/t25-/m0/s1.
What are the key properties of N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide?
N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 446.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 92531239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).