1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C20H23N3O3S2 — CID 2108235

About 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 2108235) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 2108235
• Molecular Formula: C20H23N3O3S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.12
• IUPAC Name: 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1CCC(C)C
• InChI: InChI=1S/C20H23N3O3S2/c1-12(2)7-8-22-13(3)9-16(14(22)4)18(24)11-27-20-21-17-6-5-15(23(25)26)10-19(17)28-20/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: ICTLICYOQOOPCY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 2108235) is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1CCC(C)C.

What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The InChIKey is ICTLICYOQOOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-12(2)7-8-22-13(3)9-16(14(22)4)18(24)11-27-20-21-17-6-5-15(23(25)26)10-19(17)28-20/h5-6,9-10,12H,7-8,11H2,1-4H3.

What are the key properties of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 417.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2108235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).