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

C34H30ClN5O3S — CID 126262390

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

N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (PubChem CID 126262390) has the molecular formula C34H30ClN5O3S and a molecular weight of 624.17 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 126262390
• Molecular Formula: C34H30ClN5O3S
• Molecular Weight: 624.17 g/mol
• Exact Mass: 623.18
• IUPAC Name: N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-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)Nc5ccc(C)c(C)c5)c(Cl)c4)cc3)cs2)cc1
• InChI: InChI=1S/C34H30ClN5O3S/c1-21-4-12-27(13-5-21)38-34-39-30(20-44-34)25-8-10-26(11-9-25)33(42)40-36-18-24-7-15-31(29(35)17-24)43-19-32(41)37-28-14-6-22(2)23(3)16-28/h4-18,20H,19H2,1-3H3,(H,37,41)(H,38,39)(H,40,42)/b36-18+
• InChIKey: KNTGVRUEFRRHFS-IZYHBKOJSA-N
• XLogP: 7.91
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.17
LogP ≤ 5	7.91
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-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide (CID 126262390) is N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-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)Nc5ccc(C)c(C)c5)c(Cl)c4)cc3)cs2)cc1.

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

The InChIKey is KNTGVRUEFRRHFS-IZYHBKOJSA-N. The full InChI is InChI=1S/C34H30ClN5O3S/c1-21-4-12-27(13-5-21)38-34-39-30(20-44-34)25-8-10-26(11-9-25)33(42)40-36-18-24-7-15-31(29(35)17-24)43-19-32(41)37-28-14-6-22(2)23(3)16-28/h4-18,20H,19H2,1-3H3,(H,37,41)(H,38,39)(H,40,42)/b36-18+.

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

N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide has a molecular weight of 624.17 g/mol, XLogP of 7.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 126262390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).