1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C20H17N3OS3 — CID 134059888

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 134059888) has the molecular formula C20H17N3OS3 and a molecular weight of 411.58 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
• PubChem CID: 134059888
• Molecular Formula: C20H17N3OS3
• Molecular Weight: 411.58 g/mol
• Exact Mass: 411.05
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
• SMILES: O=C(Cc1csc(-c2cccs2)n1)N1CCCC1c1nc2ccccc2s1
• InChI: InChI=1S/C20H17N3OS3/c24-18(11-13-12-26-20(21-13)17-8-4-10-25-17)23-9-3-6-15(23)19-22-14-5-1-2-7-16(14)27-19/h1-2,4-5,7-8,10,12,15H,3,6,9,11H2
• InChIKey: WORIDKVOVQGQAH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 46.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 134059888) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccs2)n1)N1CCCC1c1nc2ccccc2s1.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

The InChIKey is WORIDKVOVQGQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS3/c24-18(11-13-12-26-20(21-13)17-8-4-10-25-17)23-9-3-6-15(23)19-22-14-5-1-2-7-16(14)27-19/h1-2,4-5,7-8,10,12,15H,3,6,9,11H2.

What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 411.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 134059888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).