3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane

C32H38N6OS2 — CID 168913554

About 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane

3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane (PubChem CID 168913554) has the molecular formula C32H38N6OS2 and a molecular weight of 586.83 g/mol. Its IUPAC name is 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane.

Molecular Properties

• Compound Name: 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane
• PubChem CID: 168913554
• Molecular Formula: C32H38N6OS2
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.25
• IUPAC Name: 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane
• SMILES: CC(C)C.[H]/N=C(\N)c1cccc(CC(NSc2ccccc2)c2nc3ccc(OCCCc4ncc[nH]4)cc3s2)c1
• InChI: InChI=1S/C28H28N6OS2.C4H10/c29-27(30)20-7-4-6-19(16-20)17-24(34-37-22-8-2-1-3-9-22)28-33-23-12-11-21(18-25(23)36-28)35-15-5-10-26-31-13-14-32-26;1-4(2)3/h1-4,6-9,11-14,16,18,24,34H,5,10,15,17H2,(H3,29,30)(H,31,32);4H,1-3H3
• InChIKey: NUWYYDCBCAHRIE-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 112.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane?

The IUPAC name of 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane (CID 168913554) is 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane.

What is the SMILES notation for 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane?

The canonical SMILES for 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane is CC(C)C.[H]/N=C(\N)c1cccc(CC(NSc2ccccc2)c2nc3ccc(OCCCc4ncc[nH]4)cc3s2)c1.

What is the InChIKey of 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane?

The InChIKey is NUWYYDCBCAHRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS2.C4H10/c29-27(30)20-7-4-6-19(16-20)17-24(34-37-22-8-2-1-3-9-22)28-33-23-12-11-21(18-25(23)36-28)35-15-5-10-26-31-13-14-32-26;1-4(2)3/h1-4,6-9,11-14,16,18,24,34H,5,10,15,17H2,(H3,29,30)(H,31,32);4H,1-3H3.

What are the key properties of 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane?

3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane has a molecular weight of 586.83 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane is sourced from PubChem (CID 168913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).