N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide

C20H22N4O3S — CID 137150976

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (PubChem CID 137150976) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
• PubChem CID: 137150976
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
• SMILES: O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)CNC2
• InChI: InChI=1S/C20H22N4O3S/c25-19(23-11-14-7-8-15-12-21-13-16(15)10-14)6-3-9-22-20-17-4-1-2-5-18(17)28(26,27)24-20/h1-2,4-5,7-8,10,21H,3,6,9,11-13H2,(H,22,24)(H,23,25)
• InChIKey: YUGSGWZZELWYJY-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 99.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?

The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (CID 137150976) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.

What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?

The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)CNC2.

What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?

The InChIKey is YUGSGWZZELWYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-19(23-11-14-7-8-15-12-21-13-16(15)10-14)6-3-9-22-20-17-4-1-2-5-18(17)28(26,27)24-20/h1-2,4-5,7-8,10,21H,3,6,9,11-13H2,(H,22,24)(H,23,25).

What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide has a molecular weight of 398.49 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is sourced from PubChem (CID 137150976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).