5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C24H21N3O4S — CID 5187669

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 5187669) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 5187669
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H21N3O4S/c1-31-19-11-10-14(13-27-22(29)15-6-2-3-7-16(15)23(27)30)12-17(19)21(28)26-24-25-18-8-4-5-9-20(18)32-24/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,25,26,28)
• InChIKey: FMVGXDDLFHEHRP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 5187669) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nc2c(s1)CCCC2.

What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is FMVGXDDLFHEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-31-19-11-10-14(13-27-22(29)15-6-2-3-7-16(15)23(27)30)12-17(19)21(28)26-24-25-18-8-4-5-9-20(18)32-24/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,25,26,28).

What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 447.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 5187669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).