(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C22H19N3OS2 — CID 9116960

About (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 9116960) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 9116960
• Molecular Formula: C22H19N3OS2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.10
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C22H19N3OS2/c26-21(10-9-20-23-16-5-1-3-7-18(16)27-20)25-13-11-15(12-14-25)22-24-17-6-2-4-8-19(17)28-22/h1-10,15H,11-14H2/b10-9+
• InChIKey: INYUOVAINPZMML-MDZDMXLPSA-N
• XLogP: 5.33
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	5.33
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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 9116960) is (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2s1)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is INYUOVAINPZMML-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H19N3OS2/c26-21(10-9-20-23-16-5-1-3-7-18(16)27-20)25-13-11-15(12-14-25)22-24-17-6-2-4-8-19(17)28-22/h1-10,15H,11-14H2/b10-9+.

What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 405.55 g/mol, XLogP of 5.33, 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-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9116960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).