3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid

C14H11N7O5S — CID 10739067

About 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid

3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 10739067) has the molecular formula C14H11N7O5S and a molecular weight of 389.35 g/mol. Its IUPAC name is 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 10739067
• Molecular Formula: C14H11N7O5S
• Molecular Weight: 389.35 g/mol
• Exact Mass: 389.05
• IUPAC Name: 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: O=C(O)C1CSCN1c1nc2nonc2nc1Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C14H11N7O5S/c22-14(23)9-5-27-6-20(9)13-12(16-10-11(17-13)19-26-18-10)15-7-1-3-8(4-2-7)21(24)25/h1-4,9H,5-6H2,(H,22,23)(H,15,16,18)
• InChIKey: DXVHWVKFZDFVJW-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 160.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.35
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
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 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid (CID 10739067) is 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1c1nc2nonc2nc1Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is DXVHWVKFZDFVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O5S/c22-14(23)9-5-27-6-20(9)13-12(16-10-11(17-13)19-26-18-10)15-7-1-3-8(4-2-7)21(24)25/h1-4,9H,5-6H2,(H,22,23)(H,15,16,18).

What are the key properties of 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid?

3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 389.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 10739067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).