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

C25H25BrN4O5S2 — CID 19194409

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

N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194409) has the molecular formula C25H25BrN4O5S2 and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19194409
• Molecular Formula: C25H25BrN4O5S2
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.04
• IUPAC Name: N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C25H25BrN4O5S2/c1-33-21-12-17(11-19(26)24(21)35-14-23(32)30-7-9-34-10-8-30)13-27-29-22(31)16-37-25-28-20(15-36-25)18-5-3-2-4-6-18/h2-6,11-13,15H,7-10,14,16H2,1H3,(H,29,31)/b27-13+
• InChIKey: ACYDJEKAKCRJBB-UVHMKAGCSA-N
• XLogP: 4.06
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194409) is N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is COc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCC(=O)N1CCOCC1.

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

The InChIKey is ACYDJEKAKCRJBB-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H25BrN4O5S2/c1-33-21-12-17(11-19(26)24(21)35-14-23(32)30-7-9-34-10-8-30)13-27-29-22(31)16-37-25-28-20(15-36-25)18-5-3-2-4-6-18/h2-6,11-13,15H,7-10,14,16H2,1H3,(H,29,31)/b27-13+.

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

N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 605.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).