2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide

C20H19ClN4O3S — CID 78787992

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide (PubChem CID 78787992) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
• PubChem CID: 78787992
• Molecular Formula: C20H19ClN4O3S
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.09
• IUPAC Name: 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
• SMILES: CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCCC1c1nc2ccccc2s1
• InChI: InChI=1S/C20H19ClN4O3S/c1-12(19(26)22-16-11-13(25(27)28)8-9-14(16)21)24-10-4-6-17(24)20-23-15-5-2-3-7-18(15)29-20/h2-3,5,7-9,11-12,17H,4,6,10H2,1H3,(H,22,26)
• InChIKey: BJCDOTCKZBEYKO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide?

The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide (CID 78787992) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide.

What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide?

The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide is CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCCC1c1nc2ccccc2s1.

What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide?

The InChIKey is BJCDOTCKZBEYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-12(19(26)22-16-11-13(25(27)28)8-9-14(16)21)24-10-4-6-17(24)20-23-15-5-2-3-7-18(15)29-20/h2-3,5,7-9,11-12,17H,4,6,10H2,1H3,(H,22,26).

What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide?

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide has a molecular weight of 430.92 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide is sourced from PubChem (CID 78787992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).