(4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H22N6O6S2 — CID 88664828

About (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88664828) has the molecular formula C23H22N6O6S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88664828
• Molecular Formula: C23H22N6O6S2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.10
• IUPAC Name: (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1ccc(C2(SCC3(C)SC4CC(=O)N4C3C(=O)OCc3ccc([N+](=O)[O-])cc3)N=NN=N2)cc1
• InChI: InChI=1S/C23H22N6O6S2/c1-22(13-36-23(24-26-27-25-23)15-5-9-17(34-2)10-6-15)20(28-18(30)11-19(28)37-22)21(31)35-12-14-3-7-16(8-4-14)29(32)33/h3-10,19-20H,11-13H2,1-2H3
• InChIKey: QMDOMOOJAQTDBF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 148.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.46
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 (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88664828) is (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(C2(SCC3(C)SC4CC(=O)N4C3C(=O)OCc3ccc([N+](=O)[O-])cc3)N=NN=N2)cc1.

What is the InChIKey of (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is QMDOMOOJAQTDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6S2/c1-22(13-36-23(24-26-27-25-23)15-5-9-17(34-2)10-6-15)20(28-18(30)11-19(28)37-22)21(31)35-12-14-3-7-16(8-4-14)29(32)33/h3-10,19-20H,11-13H2,1-2H3.

What are the key properties of (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-[[5-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88664828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).