N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide

C17H13N3O5S2 — CID 136911380

IUPACN-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
SMILESO=C1NC(=NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S2/c21-16-15(10-13-7-4-8-14(9-13)20(22)23)26-17(18-16)19-27(24,25)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19,21)/b15-10+
InChIKeyOURCWSADJFGDHE-XNTDXEJSSA-N
MW403.44 g/mol
LogP2.68
Rot. Bonds5

About N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide

N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (PubChem CID 136911380) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
PubChem CID136911380
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC NameN-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
SMILESO=C1NC(=NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S2/c21-16-15(10-13-7-4-8-14(9-13)20(22)23)26-17(18-16)19-27(24,25)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19,21)/b15-10+
InChIKeyOURCWSADJFGDHE-XNTDXEJSSA-N
XLogP2.68
TPSA118.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.68
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-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (CID 136911380) is N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is O=C1NC(=NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The InChIKey is OURCWSADJFGDHE-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c21-16-15(10-13-7-4-8-14(9-13)20(22)23)26-17(18-16)19-27(24,25)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19,21)/b15-10+.
What are the key properties of N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide has a molecular weight of 403.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is sourced from PubChem (CID 136911380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).