[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C26H32N2O4S — CID 16559063

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 16559063) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
• PubChem CID: 16559063
• Molecular Formula: C26H32N2O4S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.21
• IUPAC Name: [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
• SMILES: COCCCn1c(C)cc(C(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)c1C
• InChI: InChI=1S/C26H32N2O4S/c1-18-15-20(19(2)28(18)13-8-14-31-3)22(29)17-32-25(30)26(11-6-7-12-26)16-24-27-21-9-4-5-10-23(21)33-24/h4-5,9-10,15H,6-8,11-14,16-17H2,1-3H3
• InChIKey: PMPCVMJUWBKZMR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 16559063) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is COCCCn1c(C)cc(C(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)c1C.

What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

The InChIKey is PMPCVMJUWBKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-18-15-20(19(2)28(18)13-8-14-31-3)22(29)17-32-25(30)26(11-6-7-12-26)16-24-27-21-9-4-5-10-23(21)33-24/h4-5,9-10,15H,6-8,11-14,16-17H2,1-3H3.

What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16559063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).