methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate

C34H23N3O3S — CID 71950357

About methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate

methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 71950357) has the molecular formula C34H23N3O3S and a molecular weight of 553.64 g/mol. Its IUPAC name is methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
• PubChem CID: 71950357
• Molecular Formula: C34H23N3O3S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.15
• IUPAC Name: methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=c3sc4nc5ccccc5n4c3=O)c2-c2ccccc2)cc1
• InChI: InChI=1S/C34H23N3O3S/c1-40-33(39)24-16-18-26(19-17-24)36-29(22-10-4-2-5-11-22)20-25(31(36)23-12-6-3-7-13-23)21-30-32(38)37-28-15-9-8-14-27(28)35-34(37)41-30/h2-21H,1H3
• InChIKey: IDJVSWDLCQDXOH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 65.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 71950357) is methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=c3sc4nc5ccccc5n4c3=O)c2-c2ccccc2)cc1.

What is the InChIKey of methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The InChIKey is IDJVSWDLCQDXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O3S/c1-40-33(39)24-16-18-26(19-17-24)36-29(22-10-4-2-5-11-22)20-25(31(36)23-12-6-3-7-13-23)21-30-32(38)37-28-15-9-8-14-27(28)35-34(37)41-30/h2-21H,1H3.

What are the key properties of methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 553.64 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 71950357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).