N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H19IN4O4S — CID 3631036

About N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 3631036) has the molecular formula C24H19IN4O4S and a molecular weight of 586.41 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 3631036
• Molecular Formula: C24H19IN4O4S
• Molecular Weight: 586.41 g/mol
• Exact Mass: 586.02
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: O=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19IN4O4S/c25-16-6-7-18(17(14-16)24-27-19-3-1-2-4-22(19)34-24)26-23(30)15-5-8-20(21(13-15)29(31)32)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30)
• InChIKey: IYNOAZNFAYKRKS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.41
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 3631036) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide.

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

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1ccc(I)cc1-c1nc2ccccc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

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

The InChIKey is IYNOAZNFAYKRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19IN4O4S/c25-16-6-7-18(17(14-16)24-27-19-3-1-2-4-22(19)34-24)26-23(30)15-5-8-20(21(13-15)29(31)32)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30).

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

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 586.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 3631036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).