2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

C20H16N4O5S — CID 43985003

About 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43985003) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
• PubChem CID: 43985003
• Molecular Formula: C20H16N4O5S
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.08
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
• SMILES: CCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C20H16N4O5S/c1-2-9-22-15-8-7-12(24(28)29)10-16(15)30-20(22)21-17(25)11-23-18(26)13-5-3-4-6-14(13)19(23)27/h3-8,10H,2,9,11H2,1H3/b21-20-
• InChIKey: DQBNDQZJBGKUSL-MRCUWXFGSA-N
• XLogP: 2.74
• TPSA: 114.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43985003) is 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is CCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?

The InChIKey is DQBNDQZJBGKUSL-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-2-9-22-15-8-7-12(24(28)29)10-16(15)30-20(22)21-17(25)11-23-18(26)13-5-3-4-6-14(13)19(23)27/h3-8,10H,2,9,11H2,1H3/b21-20-.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?

2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 424.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43985003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).