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

C32H26ClN5O4S — CID 126381921

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126381921) 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)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126381921
• 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)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Cl)cc1
• InChI: InChI=1S/C32H26ClN5O4S/c1-41-26-14-12-25(13-15-26)35-30(39)19-42-29-16-7-21(17-27(29)33)18-34-38-31(40)23-10-8-22(9-11-23)28-20-43-32(37-28)36-24-5-3-2-4-6-24/h2-18,20H,19H2,1H3,(H,35,39)(H,36,37)(H,38,40)/b34-18+
• InChIKey: GNSHFYVXHMYENM-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)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126381921) is 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(-c4csc(Nc5ccccc5)n4)cc3)cc2Cl)cc1.

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

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

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

4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[3-chloro-4-[2-(4-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)-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126381921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).