N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C26H20BrCl2N3O3S2 — CID 19194399

About N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194399) has the molecular formula C26H20BrCl2N3O3S2 and a molecular weight of 637.41 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19194399
• Molecular Formula: C26H20BrCl2N3O3S2
• Molecular Weight: 637.41 g/mol
• Exact Mass: 634.95
• IUPAC Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H20BrCl2N3O3S2/c1-34-23-10-16(9-20(27)25(23)35-13-18-7-8-19(28)11-21(18)29)12-30-32-24(33)15-37-26-31-22(14-36-26)17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,32,33)/b30-12+
• InChIKey: CHMMTKHDNOEDFJ-PNQUVVCRSA-N
• XLogP: 7.71
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.41
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194399) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is COc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The InChIKey is CHMMTKHDNOEDFJ-PNQUVVCRSA-N. The full InChI is InChI=1S/C26H20BrCl2N3O3S2/c1-34-23-10-16(9-20(27)25(23)35-13-18-7-8-19(28)11-21(18)29)12-30-32-24(33)15-37-26-31-22(14-36-26)17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,32,33)/b30-12+.

What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 637.41 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).