3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H17BrN2O5S — CID 23733173

About 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 23733173) has the molecular formula C25H17BrN2O5S and a molecular weight of 537.39 g/mol. Its IUPAC name is 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 23733173
• Molecular Formula: C25H17BrN2O5S
• Molecular Weight: 537.39 g/mol
• Exact Mass: 536.00
• IUPAC Name: 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=c2sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H17BrN2O5S/c1-32-20-10-16(11-22-23(29)28-19-8-3-2-7-18(19)27-25(28)34-22)17(26)12-21(20)33-13-14-5-4-6-15(9-14)24(30)31/h2-12H,13H2,1H3,(H,30,31)
• InChIKey: CXHHHDISXHFTRX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 23733173) is 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid is COc1cc(C=c2sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is CXHHHDISXHFTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O5S/c1-32-20-10-16(11-22-23(29)28-19-8-3-2-7-18(19)27-25(28)34-22)17(26)12-21(20)33-13-14-5-4-6-15(9-14)24(30)31/h2-12H,13H2,1H3,(H,30,31).

What are the key properties of 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 537.39 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23733173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).