N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

C26H24N4OS — CID 6868007

About N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6868007) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 6868007
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: Cc1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21
• InChI: InChI=1S/C26H24N4OS/c1-19-9-2-6-13-24(19)31-16-8-15-30-18-20(21-10-3-5-12-23(21)30)17-27-29-26-28-22-11-4-7-14-25(22)32-26/h2-7,9-14,17-18H,8,15-16H2,1H3,(H,28,29)/b27-17+
• InChIKey: UMDKFHHMWCZKTR-WPWMEQJKSA-N
• XLogP: 6.47
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6868007) is N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is Cc1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21.

What is the InChIKey of N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is UMDKFHHMWCZKTR-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-19-9-2-6-13-24(19)31-16-8-15-30-18-20(21-10-3-5-12-23(21)30)17-27-29-26-28-22-11-4-7-14-25(22)32-26/h2-7,9-14,17-18H,8,15-16H2,1H3,(H,28,29)/b27-17+.

What are the key properties of N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?

N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 440.57 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6868007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).