4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C32H26ClN5O3S — CID 126266830

About 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126266830) has the molecular formula C32H26ClN5O3S and a molecular weight of 596.11 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126266830
• Molecular Formula: C32H26ClN5O3S
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.14
• IUPAC Name: 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccccc1NC(=O)COc1ccccc1/C=N\NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C32H26ClN5O3S/c1-21-6-2-4-8-27(21)36-30(39)19-41-29-9-5-3-7-24(29)18-34-38-31(40)23-12-10-22(11-13-23)28-20-42-32(37-28)35-26-16-14-25(33)15-17-26/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18-
• InChIKey: UGEIRVNPHZMDPU-HQDYHJHZSA-N
• XLogP: 7.30
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	7.30
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-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126266830) is 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccccc1NC(=O)COc1ccccc1/C=N\NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1.

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

The InChIKey is UGEIRVNPHZMDPU-HQDYHJHZSA-N. The full InChI is InChI=1S/C32H26ClN5O3S/c1-21-6-2-4-8-27(21)36-30(39)19-41-29-9-5-3-7-24(29)18-34-38-31(40)23-12-10-22(11-13-23)28-20-42-32(37-28)35-26-16-14-25(33)15-17-26/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18-.

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

4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 596.11 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126266830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).