[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate

C14H11N7O5S — CID 4314898

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate (PubChem CID 4314898) has the molecular formula C14H11N7O5S and a molecular weight of 389.35 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate.

Molecular Properties

• Compound Name: [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
• PubChem CID: 4314898
• Molecular Formula: C14H11N7O5S
• Molecular Weight: 389.35 g/mol
• Exact Mass: 389.05
• IUPAC Name: [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
• SMILES: O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ncc([N+](=O)[O-])s1
• InChI: InChI=1S/C14H11N7O5S/c22-10(16-14-15-6-11(27-14)21(24)25)8-26-12(23)7-20-18-13(17-19-20)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,16,22)
• InChIKey: OFCRRJVKFLBNNZ-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 155.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.35
LogP ≤ 5	0.89
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 [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?

The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate (CID 4314898) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate.

What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?

The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate is O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ncc([N+](=O)[O-])s1.

What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?

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

What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate has a molecular weight of 389.35 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate is sourced from PubChem (CID 4314898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).