N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide

C24H18N4O4S — CID 6376042

IUPACN-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H18N4O4S/c29-22(16-17-7-3-1-4-8-17)26-27-23(30)21(15-18-11-13-20(14-12-18)28(31)32)33-24(27)25-19-9-5-2-6-10-19/h1-15H,16H2,(H,26,29)/b21-15+,25-24-
InChIKeyKBMDSGSRUDPRRF-LPCFMYKTSA-N
MW458.50 g/mol
LogP4.47
Rot. Bonds6

About N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide

N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 6376042) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide
PubChem CID6376042
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC NameN-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H18N4O4S/c29-22(16-17-7-3-1-4-8-17)26-27-23(30)21(15-18-11-13-20(14-12-18)28(31)32)33-24(27)25-19-9-5-2-6-10-19/h1-15H,16H2,(H,26,29)/b21-15+,25-24-
InChIKeyKBMDSGSRUDPRRF-LPCFMYKTSA-N
XLogP4.47
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 6376042) is N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1.
What is the InChIKey of N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The InChIKey is KBMDSGSRUDPRRF-LPCFMYKTSA-N. The full InChI is InChI=1S/C24H18N4O4S/c29-22(16-17-7-3-1-4-8-17)26-27-23(30)21(15-18-11-13-20(14-12-18)28(31)32)33-24(27)25-19-9-5-2-6-10-19/h1-15H,16H2,(H,26,29)/b21-15+,25-24-.
What are the key properties of N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide?
N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 458.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 6376042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).