2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C26H19BrN4O3S — CID 19256332

About 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19256332) has the molecular formula C26H19BrN4O3S and a molecular weight of 547.43 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 19256332
• Molecular Formula: C26H19BrN4O3S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.04
• IUPAC Name: 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1
• InChI: InChI=1S/C26H19BrN4O3S/c1-16-7-10-20(11-8-16)28-23(32)15-34-21-12-9-19(27)13-18(21)14-22-25(33)31-26(35-22)29-24(30-31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,28,32)/b22-14-
• InChIKey: GBCODVAIPJCFTD-HMAPJEAMSA-N
• XLogP: 4.45
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 19256332) is 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1.

What is the InChIKey of 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is GBCODVAIPJCFTD-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H19BrN4O3S/c1-16-7-10-20(11-8-16)28-23(32)15-34-21-12-9-19(27)13-18(21)14-22-25(33)31-26(35-22)29-24(30-31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,28,32)/b22-14-.

What are the key properties of 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 547.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19256332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).