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

C32H26ClN5O3S — CID 126269354

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

N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126269354) has the molecular formula C32H26ClN5O3S and a molecular weight of 596.11 g/mol. Its IUPAC name is N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126269354
• Molecular Formula: C32H26ClN5O3S
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.14
• IUPAC Name: N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4cccc(OCC(=O)Nc5ccccc5Cl)c4)cc3)cs2)cc1
• InChI: InChI=1S/C32H26ClN5O3S/c1-21-9-15-25(16-10-21)35-32-37-29(20-42-32)23-11-13-24(14-12-23)31(40)38-34-18-22-5-4-6-26(17-22)41-19-30(39)36-28-8-3-2-7-27(28)33/h2-18,20H,19H2,1H3,(H,35,37)(H,36,39)(H,38,40)/b34-18+
• InChIKey: AXTFOAWAXCVDDN-FABQOPTDSA-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 N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126269354) is N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4cccc(OCC(=O)Nc5ccccc5Cl)c4)cc3)cs2)cc1.

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

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

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

N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]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 N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126269354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).