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

C26H19BrN4O2S — CID 126045877

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 126045877) has the molecular formula C26H19BrN4O2S and a molecular weight of 531.44 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
• PubChem CID: 126045877
• Molecular Formula: C26H19BrN4O2S
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.04
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
• SMILES: C#CCOc1ccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Br
• InChI: InChI=1S/C26H19BrN4O2S/c1-2-14-33-24-13-8-18(15-22(24)27)16-28-31-25(32)20-11-9-19(10-12-20)23-17-34-26(30-23)29-21-6-4-3-5-7-21/h1,3-13,15-17H,14H2,(H,29,30)(H,31,32)/b28-16-
• InChIKey: WPKKFRBOEKTNAH-NTFVMDSBSA-N
• XLogP: 6.09
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	6.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 126045877) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1ccc(/C=N\NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1Br.

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

The InChIKey is WPKKFRBOEKTNAH-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H19BrN4O2S/c1-2-14-33-24-13-8-18(15-22(24)27)16-28-31-25(32)20-11-9-19(10-12-20)23-17-34-26(30-23)29-21-6-4-3-5-7-21/h1,3-13,15-17H,14H2,(H,29,30)(H,31,32)/b28-16-.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 531.44 g/mol, XLogP of 6.09, 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)-(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126045877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).