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

C23H17ClN4O2S — CID 126048114

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 126048114) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
• PubChem CID: 126048114
• Molecular Formula: C23H17ClN4O2S
• Molecular Weight: 448.94 g/mol
• Exact Mass: 448.08
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1cccc(O)c1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C23H17ClN4O2S/c24-18-8-10-19(11-9-18)26-23-27-21(14-31-23)16-4-6-17(7-5-16)22(30)28-25-13-15-2-1-3-20(29)12-15/h1-14,29H,(H,26,27)(H,28,30)/b25-13-
• InChIKey: JDWFQUIORGTCHD-MXAYSNPKSA-N
• XLogP: 5.68
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.94
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide (CID 126048114) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C\c1cccc(O)c1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1.

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

The InChIKey is JDWFQUIORGTCHD-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-18-8-10-19(11-9-18)26-23-27-21(14-31-23)16-4-6-17(7-5-16)22(30)28-25-13-15-2-1-3-20(29)12-15/h1-14,29H,(H,26,27)(H,28,30)/b25-13-.

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 448.94 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126048114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).