[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate

C16H18N6O7S2 — CID 4654841

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate (PubChem CID 4654841) has the molecular formula C16H18N6O7S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate
• PubChem CID: 4654841
• Molecular Formula: C16H18N6O7S2
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.07
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate
• SMILES: CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18N6O7S2/c1-20(11-5-6-31(27,28)9-11)14(23)8-29-15(24)12-7-10(22(25)26)3-4-13(12)30-16-17-18-19-21(16)2/h3-4,7,11H,5-6,8-9H2,1-2H3
• InChIKey: YGAIOYUDBVJWQK-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 167.49 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate (CID 4654841) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate is CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate?

The InChIKey is YGAIOYUDBVJWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O7S2/c1-20(11-5-6-31(27,28)9-11)14(23)8-29-15(24)12-7-10(22(25)26)3-4-13(12)30-16-17-18-19-21(16)2/h3-4,7,11H,5-6,8-9H2,1-2H3.

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate?

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate has a molecular weight of 470.49 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 4654841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).