4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid

C23H16ClN3O3S — CID 124546768

About 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid

4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 124546768) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 124546768
• Molecular Formula: C23H16ClN3O3S
• Molecular Weight: 449.92 g/mol
• Exact Mass: 449.06
• IUPAC Name: 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C23H16ClN3O3S/c1-12-9-15(13(2)26(12)19-10-14(22(29)30)7-8-16(19)24)11-20-21(28)27-18-6-4-3-5-17(18)25-23(27)31-20/h3-11H,1-2H3,(H,29,30)/b20-11-
• InChIKey: LYICYHYQIXONAM-JAIQZWGSSA-N
• XLogP: 4.22
• TPSA: 76.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 124546768) is 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1cc(C(=O)O)ccc1Cl.

What is the InChIKey of 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is LYICYHYQIXONAM-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c1-12-9-15(13(2)26(12)19-10-14(22(29)30)7-8-16(19)24)11-20-21(28)27-18-6-4-3-5-17(18)25-23(27)31-20/h3-11H,1-2H3,(H,29,30)/b20-11-.

What are the key properties of 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?

4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 449.92 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124546768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).