4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide

C27H24N4O2S — CID 126043615

About 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide

4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 126043615) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
• PubChem CID: 126043615
• Molecular Formula: C27H24N4O2S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.16
• IUPAC Name: 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
• SMILES: C=CCOc1cccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)c1
• InChI: InChI=1S/C27H24N4O2S/c1-3-15-33-24-6-4-5-20(16-24)17-28-31-26(32)22-11-9-21(10-12-22)25-18-34-27(30-25)29-23-13-7-19(2)8-14-23/h3-14,16-18H,1,15H2,2H3,(H,29,30)(H,31,32)/b28-17-
• InChIKey: SKOUDOKYCJRXDH-QRQIAZFYSA-N
• XLogP: 6.19
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 126043615) is 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1cccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)c1.

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

The InChIKey is SKOUDOKYCJRXDH-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-3-15-33-24-6-4-5-20(16-24)17-28-31-26(32)22-11-9-21(10-12-22)25-18-34-27(30-25)29-23-13-7-19(2)8-14-23/h3-14,16-18H,1,15H2,2H3,(H,29,30)(H,31,32)/b28-17-.

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

4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 468.58 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).