4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C32H25Br2N5O3S — CID 126279507

About 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126279507) has the molecular formula C32H25Br2N5O3S and a molecular weight of 719.46 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126279507
• Molecular Formula: C32H25Br2N5O3S
• Molecular Weight: 719.46 g/mol
• Exact Mass: 717.00
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Br)cc1
• InChI: InChI=1S/C32H25Br2N5O3S/c1-20-7-13-25(14-8-20)36-29(40)18-42-30-26(33)15-21(16-27(30)34)17-35-39-31(41)23-11-9-22(10-12-23)28-19-43-32(38-28)37-24-5-3-2-4-6-24/h2-17,19H,18H2,1H3,(H,36,40)(H,37,38)(H,39,41)/b35-17+
• InChIKey: XLNXWDNIWGIPDJ-XJECJHNESA-N
• XLogP: 8.17
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.46
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126279507) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Br)cc1.

What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is XLNXWDNIWGIPDJ-XJECJHNESA-N. The full InChI is InChI=1S/C32H25Br2N5O3S/c1-20-7-13-25(14-8-20)36-29(40)18-42-30-26(33)15-21(16-27(30)34)17-35-39-31(41)23-11-9-22(10-12-23)28-19-43-32(38-28)37-24-5-3-2-4-6-24/h2-17,19H,18H2,1H3,(H,36,40)(H,37,38)(H,39,41)/b35-17+.

What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 719.46 g/mol, XLogP of 8.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126279507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).