N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H19IN4O3S — CID 3922423

About N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 3922423) has the molecular formula C24H19IN4O3S and a molecular weight of 570.41 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 3922423
• Molecular Formula: C24H19IN4O3S
• Molecular Weight: 570.41 g/mol
• Exact Mass: 570.02
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19IN4O3S/c25-16-8-9-18(17(14-16)24-27-19-5-1-2-6-22(19)33-24)26-23(30)15-7-10-20(21(13-15)29(31)32)28-11-3-4-12-28/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,30)
• InChIKey: KDECQBGWJCYSIT-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.41
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 3922423) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is KDECQBGWJCYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19IN4O3S/c25-16-8-9-18(17(14-16)24-27-19-5-1-2-6-22(19)33-24)26-23(30)15-7-10-20(21(13-15)29(31)32)28-11-3-4-12-28/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,30).

What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 570.41 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3922423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).