(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

C21H17N3OS2 — CID 2453598

About (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 2453598) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 2453598
• Molecular Formula: C21H17N3OS2
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.08
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1nc2ccccc2s1)N1CCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C21H17N3OS2/c25-20(12-11-19-22-14-6-1-3-9-17(14)26-19)24-13-5-8-16(24)21-23-15-7-2-4-10-18(15)27-21/h1-4,6-7,9-12,16H,5,8,13H2/b12-11+/t16-/m0/s1
• InChIKey: PPKTXQGOFFXLQR-PCUGXKRQSA-N
• XLogP: 5.28
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 2453598) is (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1CCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is PPKTXQGOFFXLQR-PCUGXKRQSA-N. The full InChI is InChI=1S/C21H17N3OS2/c25-20(12-11-19-22-14-6-1-3-9-17(14)26-19)24-13-5-8-16(24)21-23-15-7-2-4-10-18(15)27-21/h1-4,6-7,9-12,16H,5,8,13H2/b12-11+/t16-/m0/s1.

What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 391.52 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2453598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).