(5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one

C29H23N3O5S — CID 137079444

About (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137079444) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137079444
• Molecular Formula: C29H23N3O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)S2)cc1
• InChI: InChI=1S/C29H23N3O5S/c1-2-36-23-14-10-21(11-15-23)30-29-31-28(33)27(38-29)17-25-24-6-4-3-5-20(24)9-16-26(25)37-18-19-7-12-22(13-8-19)32(34)35/h3-17H,2,18H2,1H3,(H,30,31,33)/b27-17+
• InChIKey: SZCUPKCUPLUNNW-WPWMEQJKSA-N
• XLogP: 6.62
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one (CID 137079444) is (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)S2)cc1.

What is the InChIKey of (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SZCUPKCUPLUNNW-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-2-36-23-14-10-21(11-15-23)30-29-31-28(33)27(38-29)17-25-24-6-4-3-5-20(24)9-16-26(25)37-18-19-7-12-22(13-8-19)32(34)35/h3-17H,2,18H2,1H3,(H,30,31,33)/b27-17+.

What are the key properties of (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 525.59 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-ethoxyphenyl)imino-5-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).