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

C32H26ClN5O4S — CID 126384763

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126384763) has the molecular formula C32H26ClN5O4S and a molecular weight of 612.11 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126384763
• Molecular Formula: C32H26ClN5O4S
• Molecular Weight: 612.11 g/mol
• Exact Mass: 611.14
• IUPAC Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C32H26ClN5O4S/c1-41-29-10-6-5-9-26(29)36-30(39)19-42-28-16-15-24(33)17-23(28)18-34-38-31(40)22-13-11-21(12-14-22)27-20-43-32(37-27)35-25-7-3-2-4-8-25/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18+
• InChIKey: JSTUMEFRCRXUMA-FABQOPTDSA-N
• XLogP: 7.00
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.11
LogP ≤ 5	7.00
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)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126384763) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccccc3)n2)cc1.

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

The InChIKey is JSTUMEFRCRXUMA-FABQOPTDSA-N. The full InChI is InChI=1S/C32H26ClN5O4S/c1-41-29-10-6-5-9-26(29)36-30(39)19-42-28-16-15-24(33)17-23(28)18-34-38-31(40)22-13-11-21(12-14-22)27-20-43-32(37-27)35-25-7-3-2-4-8-25/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18+.

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 612.11 g/mol, XLogP of 7.00, 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)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126384763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).