2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

C22H21N3O3S — CID 17466460

About 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 17466460) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
• PubChem CID: 17466460
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(/C=C/C(=O)N2CCCC2c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C22H21N3O3S/c23-20(26)14-28-16-10-7-15(8-11-16)9-12-21(27)25-13-3-5-18(25)22-24-17-4-1-2-6-19(17)29-22/h1-2,4,6-12,18H,3,5,13-14H2,(H2,23,26)/b12-9+
• InChIKey: PIQKDGOPAIMRFV-FMIVXFBMSA-N
• XLogP: 3.54
• TPSA: 85.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

The IUPAC name of 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (CID 17466460) is 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C/C(=O)N2CCCC2c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

The InChIKey is PIQKDGOPAIMRFV-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-20(26)14-28-16-10-7-15(8-11-16)9-12-21(27)25-13-3-5-18(25)22-24-17-4-1-2-6-19(17)29-22/h1-2,4,6-12,18H,3,5,13-14H2,(H2,23,26)/b12-9+.

What are the key properties of 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?

2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 17466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).