4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one

C22H21ClN4OS — CID 75178112

About 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one

4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one (PubChem CID 75178112) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one.

Molecular Properties

• Compound Name: 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one
• PubChem CID: 75178112
• Molecular Formula: C22H21ClN4OS
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.11
• IUPAC Name: 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one
• SMILES: Cc1ccc2nc(N=C3C(=O)N(CN4CCCCC4)c4cccc(Cl)c43)sc2c1
• InChI: InChI=1S/C22H21ClN4OS/c1-14-8-9-16-18(12-14)29-22(24-16)25-20-19-15(23)6-5-7-17(19)27(21(20)28)13-26-10-3-2-4-11-26/h5-9,12H,2-4,10-11,13H2,1H3
• InChIKey: HQKNEUGHMUKXOE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 48.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?

The IUPAC name of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one (CID 75178112) is 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one.

What is the SMILES notation for 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?

The canonical SMILES for 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one is Cc1ccc2nc(N=C3C(=O)N(CN4CCCCC4)c4cccc(Cl)c43)sc2c1.

What is the InChIKey of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?

The InChIKey is HQKNEUGHMUKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-14-8-9-16-18(12-14)29-22(24-16)25-20-19-15(23)6-5-7-17(19)27(21(20)28)13-26-10-3-2-4-11-26/h5-9,12H,2-4,10-11,13H2,1H3.

What are the key properties of 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one?

4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one has a molecular weight of 424.96 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(piperidin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 75178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).