1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C27H23N5OS2 — CID 112789728

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 112789728) has the molecular formula C27H23N5OS2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 112789728
• Molecular Formula: C27H23N5OS2
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.13
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCCC1c1nc2ccccc2s1
• InChI: InChI=1S/C27H23N5OS2/c33-24(31-17-9-15-22(31)26-28-21-14-7-8-16-23(21)35-26)18-34-27-30-29-25(19-10-3-1-4-11-19)32(27)20-12-5-2-6-13-20/h1-8,10-14,16,22H,9,15,17-18H2
• InChIKey: GDALXMFFYORSJO-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 112789728) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCCC1c1nc2ccccc2s1.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is GDALXMFFYORSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS2/c33-24(31-17-9-15-22(31)26-28-21-14-7-8-16-23(21)35-26)18-34-27-30-29-25(19-10-3-1-4-11-19)32(27)20-12-5-2-6-13-20/h1-8,10-14,16,22H,9,15,17-18H2.

What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 497.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 112789728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).