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

C33H29N5O3S — CID 126270325

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

N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126270325) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126270325
• Molecular Formula: C33H29N5O3S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• SMILES: Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccc(OCC(=O)Nc5cccc(C)c5)cc4)cc3)cs2)cc1
• InChI: InChI=1S/C33H29N5O3S/c1-22-6-14-27(15-7-22)36-33-37-30(21-42-33)25-10-12-26(13-11-25)32(40)38-34-19-24-8-16-29(17-9-24)41-20-31(39)35-28-5-3-4-23(2)18-28/h3-19,21H,20H2,1-2H3,(H,35,39)(H,36,37)(H,38,40)/b34-19+
• InChIKey: NGOSZQGVZUSTMI-ALQBTCKLSA-N
• XLogP: 6.95
• 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	575.69
LogP ≤ 5	6.95
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)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126270325) is N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is Cc1ccc(Nc2nc(-c3ccc(C(=O)N/N=C/c4ccc(OCC(=O)Nc5cccc(C)c5)cc4)cc3)cs2)cc1.

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

The InChIKey is NGOSZQGVZUSTMI-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-22-6-14-27(15-7-22)36-33-37-30(21-42-33)25-10-12-26(13-11-25)32(40)38-34-19-24-8-16-29(17-9-24)41-20-31(39)35-28-5-3-4-23(2)18-28/h3-19,21H,20H2,1-2H3,(H,35,39)(H,36,37)(H,38,40)/b34-19+.

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

N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 575.69 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126270325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).