4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide

C24H20N4O4S — CID 2857217

IUPAC4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C24H20N4O4S/c29-22-16-33-24(27(22)15-18-4-2-1-3-5-18)20-10-8-19(9-11-20)23(30)26-25-14-17-6-12-21(13-7-17)28(31)32/h1-14,24H,15-16H2,(H,26,30)
InChIKeyHCGHWOCKKGRCTC-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.13
Rot. Bonds7

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 2857217) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
PubChem CID2857217
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C24H20N4O4S/c29-22-16-33-24(27(22)15-18-4-2-1-3-5-18)20-10-8-19(9-11-20)23(30)26-25-14-17-6-12-21(13-7-17)28(31)32/h1-14,24H,15-16H2,(H,26,30)
InChIKeyHCGHWOCKKGRCTC-UHFFFAOYSA-N
XLogP4.13
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124535004
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 3960717
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 3813867
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 3494602
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)benzamide
CID 3504051
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 40591599
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137077928
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopropylbenzamide
CID 1254009
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100561810
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 98103014

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide (CID 2857217) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide is O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is HCGHWOCKKGRCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c29-22-16-33-24(27(22)15-18-4-2-1-3-5-18)20-10-8-19(9-11-20)23(30)26-25-14-17-6-12-21(13-7-17)28(31)32/h1-14,24H,15-16H2,(H,26,30).
What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide?
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 460.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 2857217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).