4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide

C29H24N4O2S — CID 126057160

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 126057160) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide
• PubChem CID: 126057160
• Molecular Formula: C29H24N4O2S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.16
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide
• SMILES: CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C29H24N4O2S/c1-2-35-27-17-16-20-8-6-7-11-24(20)25(27)18-30-33-28(34)22-14-12-21(13-15-22)26-19-36-29(32-26)31-23-9-4-3-5-10-23/h3-19H,2H2,1H3,(H,31,32)(H,33,34)/b30-18-
• InChIKey: ZEJREBXIWSLWEQ-YKQZZPSBSA-N
• XLogP: 6.87
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide (CID 126057160) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide is CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide?

The InChIKey is ZEJREBXIWSLWEQ-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-2-35-27-17-16-20-8-6-7-11-24(20)25(27)18-30-33-28(34)22-14-12-21(13-15-22)26-19-36-29(32-26)31-23-9-4-3-5-10-23/h3-19H,2H2,1H3,(H,31,32)(H,33,34)/b30-18-.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 492.60 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 126057160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).