[(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C27H33N3O5S — CID 145007533

About [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

[(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 145007533) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 145007533
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: C=C/C=C(/COC(=O)C1=C(C)N(C[C@H](CCC)OC)C(=O)C[C@@H]1c1ccc2nsnc2c1)C(=C)OC
• InChI: InChI=1S/C27H33N3O5S/c1-7-9-20(18(4)33-5)16-35-27(32)26-17(3)30(15-21(34-6)10-8-2)25(31)14-22(26)19-11-12-23-24(13-19)29-36-28-23/h7,9,11-13,21-22H,1,4,8,10,14-16H2,2-3,5-6H3/b20-9-/t21-,22+/m0/s1
• InChIKey: DERJRWGLTVEABP-CDSBAEHZSA-N
• XLogP: 4.91
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 145007533) is [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is C=C/C=C(/COC(=O)C1=C(C)N(C[C@H](CCC)OC)C(=O)C[C@@H]1c1ccc2nsnc2c1)C(=C)OC.

What is the InChIKey of [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is DERJRWGLTVEABP-CDSBAEHZSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-7-9-20(18(4)33-5)16-35-27(32)26-17(3)30(15-21(34-6)10-8-2)25(31)14-22(26)19-11-12-23-24(13-19)29-36-28-23/h7,9,11-13,21-22H,1,4,8,10,14-16H2,2-3,5-6H3/b20-9-/t21-,22+/m0/s1.

What are the key properties of [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

[(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-(1-methoxyethenyl)penta-2,4-dienyl] (4R)-4-(2,1,3-benzothiadiazol-5-yl)-1-[(2S)-2-methoxypentyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 145007533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).