4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H18N2O5S — CID 126193612

About 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126193612) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126193612
• Molecular Formula: C25H18N2O5S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.09
• IUPAC Name: 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H18N2O5S/c1-31-20-8-4-5-17(22(20)32-14-15-9-11-16(12-10-15)24(29)30)13-21-23(28)27-19-7-3-2-6-18(19)26-25(27)33-21/h2-13H,14H2,1H3,(H,29,30)/b21-13-
• InChIKey: PMJOTQYFRUQKHY-BKUYFWCQSA-N
• XLogP: 3.74
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126193612) is 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid is COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is PMJOTQYFRUQKHY-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H18N2O5S/c1-31-20-8-4-5-17(22(20)32-14-15-9-11-16(12-10-15)24(29)30)13-21-23(28)27-19-7-3-2-6-18(19)26-25(27)33-21/h2-13H,14H2,1H3,(H,29,30)/b21-13-.

What are the key properties of 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 458.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).