[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

C22H20N4OS2 — CID 24544575

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 24544575) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
• PubChem CID: 24544575
• Molecular Formula: C22H20N4OS2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.11
• IUPAC Name: [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
• SMILES: O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C22H20N4OS2/c27-21(18-14-23-22(28)26(18)16-6-2-1-3-7-16)25-12-10-15(11-13-25)20-24-17-8-4-5-9-19(17)29-20/h1-9,14-15H,10-13H2,(H,23,28)
• InChIKey: GKEYXRFBNBSRRH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 24544575) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

The InChIKey is GKEYXRFBNBSRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c27-21(18-14-23-22(28)26(18)16-6-2-1-3-7-16)25-12-10-15(11-13-25)20-24-17-8-4-5-9-19(17)29-20/h1-9,14-15H,10-13H2,(H,23,28).

What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 420.56 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 24544575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).