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

C32H27N5O4S — CID 126387113

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126387113) has the molecular formula C32H27N5O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126387113
• Molecular Formula: C32H27N5O4S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.18
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C32H27N5O4S/c1-40-29-10-6-5-9-27(29)35-30(38)20-41-26-17-11-22(12-18-26)19-33-37-31(39)24-15-13-23(14-16-24)28-21-42-32(36-28)34-25-7-3-2-4-8-25/h2-19,21H,20H2,1H3,(H,34,36)(H,35,38)(H,37,39)/b33-19+
• InChIKey: OOYVQGWKCBSHDT-HNSNBQBZSA-N
• XLogP: 6.34
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126387113) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccccc4)n3)cc2)cc1.

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

The InChIKey is OOYVQGWKCBSHDT-HNSNBQBZSA-N. The full InChI is InChI=1S/C32H27N5O4S/c1-40-29-10-6-5-9-27(29)35-30(38)20-41-26-17-11-22(12-18-26)19-33-37-31(39)24-15-13-23(14-16-24)28-21-42-32(36-28)34-25-7-3-2-4-8-25/h2-19,21H,20H2,1H3,(H,34,36)(H,35,38)(H,37,39)/b33-19+.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 577.67 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126387113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).