2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide

C32H33N5O7S — CID 126156960

IUPAC2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C32H33N5O7S/c1-5-35(6-2)25-13-11-22(27(17-25)44-19-30(39)34-23-8-7-9-26(16-23)37(42)43)15-28-31(40)36(32(41)45-28)18-29(38)33-24-12-10-20(3)21(4)14-24/h7-17H,5-6,18-19H2,1-4H3,(H,33,38)(H,34,39)/b28-15+
InChIKeyDKKOZLOLWDUXAV-RWPZCVJISA-N
MW631.71 g/mol
LogP5.75
Rot. Bonds12

About 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide

2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126156960) has the molecular formula C32H33N5O7S and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID126156960
Molecular FormulaC32H33N5O7S
Molecular Weight631.71 g/mol
Exact Mass631.21
IUPAC Name2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C32H33N5O7S/c1-5-35(6-2)25-13-11-22(27(17-25)44-19-30(39)34-23-8-7-9-26(16-23)37(42)43)15-28-31(40)36(32(41)45-28)18-29(38)33-24-12-10-20(3)21(4)14-24/h7-17H,5-6,18-19H2,1-4H3,(H,33,38)(H,34,39)/b28-15+
InChIKeyDKKOZLOLWDUXAV-RWPZCVJISA-N
XLogP5.75
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126335048
2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 124665356
2-[5-(diethylamino)-2-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 124665042
2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
CID 124662958
2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
CID 126255181
2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126280265
2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126351833
2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126339681
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2288127
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 18808544
N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1312857
2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126271772

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 126156960) is 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is DKKOZLOLWDUXAV-RWPZCVJISA-N. The full InChI is InChI=1S/C32H33N5O7S/c1-5-35(6-2)25-13-11-22(27(17-25)44-19-30(39)34-23-8-7-9-26(16-23)37(42)43)15-28-31(40)36(32(41)45-28)18-29(38)33-24-12-10-20(3)21(4)14-24/h7-17H,5-6,18-19H2,1-4H3,(H,33,38)(H,34,39)/b28-15+.
What are the key properties of 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 631.71 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126156960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).