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

C25H21ClN4OS — CID 6891711

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

N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6891711) has the molecular formula C25H21ClN4OS and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 6891711
• Molecular Formula: C25H21ClN4OS
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.11
• IUPAC Name: N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: Clc1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21
• InChI: InChI=1S/C25H21ClN4OS/c26-20-9-2-5-12-23(20)31-15-7-14-30-17-18(19-8-1-4-11-22(19)30)16-27-29-25-28-21-10-3-6-13-24(21)32-25/h1-6,8-13,16-17H,7,14-15H2,(H,28,29)/b27-16+
• InChIKey: JDIMBFLXYRQEIH-JVWAILMASA-N
• XLogP: 6.82
• 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	460.99
LogP ≤ 5	6.82
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-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6891711) is N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is Clc1ccccc1OCCCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21.

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

The InChIKey is JDIMBFLXYRQEIH-JVWAILMASA-N. The full InChI is InChI=1S/C25H21ClN4OS/c26-20-9-2-5-12-23(20)31-15-7-14-30-17-18(19-8-1-4-11-22(19)30)16-27-29-25-28-21-10-3-6-13-24(21)32-25/h1-6,8-13,16-17H,7,14-15H2,(H,28,29)/b27-16+.

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

N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 460.99 g/mol, XLogP of 6.82, 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-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6891711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).