N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide

C25H23N3O5S — CID 20832160

IUPACN-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide
SMILESCOc1ccc(C2S/C(=C/c3ccc([NH+]([O-])O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(34-25)15-18-7-11-20(12-8-18)28(31)32/h2-15,25,28,31H,16H2,1H3,(H,26,29)/b22-15+
InChIKeyNRBABWXDRZUPGM-PXLXIMEGSA-N
MW477.54 g/mol
LogP2.99
Rot. Bonds7

About N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide

N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide (PubChem CID 20832160) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide
PubChem CID20832160
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC NameN-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide
SMILESCOc1ccc(C2S/C(=C/c3ccc([NH+]([O-])O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(34-25)15-18-7-11-20(12-8-18)28(31)32/h2-15,25,28,31H,16H2,1H3,(H,26,29)/b22-15+
InChIKeyNRBABWXDRZUPGM-PXLXIMEGSA-N
XLogP2.99
TPSA106.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 92531239
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
(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40871906
2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one
CID 91098288
(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
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide (CID 20832160) is N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide is COc1ccc(C2S/C(=C/c3ccc([NH+]([O-])O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide?
The InChIKey is NRBABWXDRZUPGM-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-33-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(34-25)15-18-7-11-20(12-8-18)28(31)32/h2-15,25,28,31H,16H2,1H3,(H,26,29)/b22-15+.
What are the key properties of N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide?
N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide has a molecular weight of 477.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(E)-[2-(4-methoxyphenyl)-4-oxo-3-[(2-phenylacetyl)amino]-1,3-thiazolidin-5-ylidene]methyl]benzeneamine oxide is sourced from PubChem (CID 20832160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).