N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C26H21N3O7S — CID 126279109

IUPACN-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O
InChIInChI=1S/C26H21N3O7S/c1-35-22-8-3-2-7-21(22)27-24(30)15-28-25(31)23(37-26(28)32)14-18-5-4-6-20(13-18)36-16-17-9-11-19(12-10-17)29(33)34/h2-14H,15-16H2,1H3,(H,27,30)/b23-14+
InChIKeyIJCZROMBCPPNSV-OEAKJJBVSA-N
MW519.54 g/mol
LogP4.86
Rot. Bonds9

About N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126279109) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126279109
Molecular FormulaC26H21N3O7S
Molecular Weight519.54 g/mol
Exact Mass519.11
IUPAC NameN-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O
InChIInChI=1S/C26H21N3O7S/c1-35-22-8-3-2-7-21(22)27-24(30)15-28-25(31)23(37-26(28)32)14-18-5-4-6-20(13-18)36-16-17-9-11-19(12-10-17)29(33)34/h2-14H,15-16H2,1H3,(H,27,30)/b23-14+
InChIKeyIJCZROMBCPPNSV-OEAKJJBVSA-N
XLogP4.86
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126275948
2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126335062
N-(2-methoxyphenyl)-2-[(5E)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126277471
2-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 3978395
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126175701
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126213295
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258
2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126257788
N-(2-methoxyphenyl)-2-[(4E)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126236866
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279966
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280694
2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246483

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126279109) is N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is IJCZROMBCPPNSV-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-35-22-8-3-2-7-21(22)27-24(30)15-28-25(31)23(37-26(28)32)14-18-5-4-6-20(13-18)36-16-17-9-11-19(12-10-17)29(33)34/h2-14H,15-16H2,1H3,(H,27,30)/b23-14+.
What are the key properties of N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 519.54 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(5E)-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126279109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).