2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide

C30H24N4O7S2 — CID 136651900

About 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide

2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide (PubChem CID 136651900) has the molecular formula C30H24N4O7S2 and a molecular weight of 616.68 g/mol. Its IUPAC name is 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide
• PubChem CID: 136651900
• Molecular Formula: C30H24N4O7S2
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.11
• IUPAC Name: 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide
• SMILES: CCOc1cc2ccccc2cc1C=C1S/C(=N\c2ccc(CC(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC1=O
• InChI: InChI=1S/C30H24N4O7S2/c1-2-41-26-17-21-6-4-3-5-20(21)16-22(26)18-27-29(36)32-30(42-27)31-23-9-7-19(8-10-23)15-28(35)33-43(39,40)25-13-11-24(12-14-25)34(37)38/h3-14,16-18H,2,15H2,1H3,(H,33,35)(H,31,32,36)
• InChIKey: PVWANRXCWBTSJV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 157.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide?

The IUPAC name of 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide (CID 136651900) is 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide.

What is the SMILES notation for 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide?

The canonical SMILES for 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide is CCOc1cc2ccccc2cc1C=C1S/C(=N\c2ccc(CC(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC1=O.

What is the InChIKey of 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide?

The InChIKey is PVWANRXCWBTSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O7S2/c1-2-41-26-17-21-6-4-3-5-20(21)16-22(26)18-27-29(36)32-30(42-27)31-23-9-7-19(8-10-23)15-28(35)33-43(39,40)25-13-11-24(12-14-25)34(37)38/h3-14,16-18H,2,15H2,1H3,(H,33,35)(H,31,32,36).

What are the key properties of 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide?

2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide has a molecular weight of 616.68 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide is sourced from PubChem (CID 136651900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).