N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

C21H18N8O3S2 — CID 5019372

About N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (PubChem CID 5019372) has the molecular formula C21H18N8O3S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
• PubChem CID: 5019372
• Molecular Formula: C21H18N8O3S2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.09
• IUPAC Name: N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
• SMILES: Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccc2nc(SCn3nnc4ccccc43)sc2c1
• InChI: InChI=1S/C21H18N8O3S2/c1-13-22-19(29(31)32)11-27(13)9-8-20(30)23-14-6-7-16-18(10-14)34-21(24-16)33-12-28-17-5-3-2-4-15(17)25-26-28/h2-7,10-11H,8-9,12H2,1H3,(H,23,30)
• InChIKey: PQAWAYUPRNHHFV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?

The IUPAC name of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (CID 5019372) is N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.

What is the SMILES notation for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?

The canonical SMILES for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccc2nc(SCn3nnc4ccccc43)sc2c1.

What is the InChIKey of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?

The InChIKey is PQAWAYUPRNHHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O3S2/c1-13-22-19(29(31)32)11-27(13)9-8-20(30)23-14-6-7-16-18(10-14)34-21(24-16)33-12-28-17-5-3-2-4-15(17)25-26-28/h2-7,10-11H,8-9,12H2,1H3,(H,23,30).

What are the key properties of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?

N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide has a molecular weight of 494.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 5019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).