ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate

C25H21N3O3S — CID 1340964

About ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate

ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate (PubChem CID 1340964) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
• PubChem CID: 1340964
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)c1
• InChI: InChI=1S/C25H21N3O3S/c1-4-31-24(30)17-8-7-9-19(13-17)27-15(2)12-18(16(27)3)14-22-23(29)28-21-11-6-5-10-20(21)26-25(28)32-22/h5-14H,4H2,1-3H3/b22-14+
• InChIKey: TVBNMVOPPHSHKS-HYARGMPZSA-N
• XLogP: 4.04
• TPSA: 65.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate (CID 1340964) is ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate.

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

The canonical SMILES for ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)c1.

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

The InChIKey is TVBNMVOPPHSHKS-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-4-31-24(30)17-8-7-9-19(13-17)27-15(2)12-18(16(27)3)14-22-23(29)28-21-11-6-5-10-20(21)26-25(28)32-22/h5-14H,4H2,1-3H3/b22-14+.

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

ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate has a molecular weight of 443.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 1340964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).