2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C27H21BrFN3O4S — CID 126398783

About 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126398783) has the molecular formula C27H21BrFN3O4S and a molecular weight of 582.45 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126398783
• Molecular Formula: C27H21BrFN3O4S
• Molecular Weight: 582.45 g/mol
• Exact Mass: 581.04
• IUPAC Name: 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H21BrFN3O4S/c1-14-8-20-21(9-15(14)2)32-26(34)24(37-27(32)31-20)11-16-10-22(35-3)23(12-19(16)28)36-13-25(33)30-18-6-4-17(29)5-7-18/h4-12H,13H2,1-3H3,(H,30,33)/b24-11-
• InChIKey: XMFBXIKHXJUTFK-MYKKPKGFSA-N
• XLogP: 5.00
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126398783) is 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is XMFBXIKHXJUTFK-MYKKPKGFSA-N. The full InChI is InChI=1S/C27H21BrFN3O4S/c1-14-8-20-21(9-15(14)2)32-26(34)24(37-27(32)31-20)11-16-10-22(35-3)23(12-19(16)28)36-13-25(33)30-18-6-4-17(29)5-7-18/h4-12H,13H2,1-3H3,(H,30,33)/b24-11-.

What are the key properties of 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 582.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126398783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).