3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one

C22H22N4O4S — CID 154833821

About 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one

3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 154833821) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
• PubChem CID: 154833821
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2ccccc2C1C1CCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CC1
• InChI: InChI=1S/C22H22N4O4S/c27-19(13-23-21-16-6-2-4-8-18(16)31(29,30)25-21)26-11-9-14(10-12-26)20-15-5-1-3-7-17(15)24-22(20)28/h1-8,14,20H,9-13H2,(H,23,25)(H,24,28)
• InChIKey: UQGMWVMIFRBBLO-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 107.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
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 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one?

The IUPAC name of 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one (CID 154833821) is 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1C1CCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CC1.

What is the InChIKey of 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one?

The InChIKey is UQGMWVMIFRBBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-19(13-23-21-16-6-2-4-8-18(16)31(29,30)25-21)26-11-9-14(10-12-26)20-15-5-1-3-7-17(15)24-22(20)28/h1-8,14,20H,9-13H2,(H,23,25)(H,24,28).

What are the key properties of 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one?

3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 438.51 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 154833821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).