2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H19ClN2O2S2 — CID 4211864

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4211864) has the molecular formula C22H19ClN2O2S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 4211864
• Molecular Formula: C22H19ClN2O2S2
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.06
• IUPAC Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: COc1ccc(-n2c(C)cc(C(=O)CSc3nc4cc(Cl)ccc4s3)c2C)cc1
• InChI: InChI=1S/C22H19ClN2O2S2/c1-13-10-18(14(2)25(13)16-5-7-17(27-3)8-6-16)20(26)12-28-22-24-19-11-15(23)4-9-21(19)29-22/h4-11H,12H2,1-3H3
• InChIKey: NWBHGWAWUGSTDR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 44.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
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 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4211864) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-n2c(C)cc(C(=O)CSc3nc4cc(Cl)ccc4s3)c2C)cc1.

What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is NWBHGWAWUGSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S2/c1-13-10-18(14(2)25(13)16-5-7-17(27-3)8-6-16)20(26)12-28-22-24-19-11-15(23)4-9-21(19)29-22/h4-11H,12H2,1-3H3.

What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 442.99 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4211864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).