(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H21N5O7S — CID 18607937

About (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18607937) has the molecular formula C23H21N5O7S and a molecular weight of 511.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 18607937
• Molecular Formula: C23H21N5O7S
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.12
• IUPAC Name: (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@]1(Cn2nncc2-c2ccccc2)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@@H]2S1(=O)=O
• InChI: InChI=1S/C23H21N5O7S/c1-23(14-26-18(12-24-25-26)16-5-3-2-4-6-16)21(27-19(29)11-20(27)36(23,33)34)22(30)35-13-15-7-9-17(10-8-15)28(31)32/h2-10,12,20-21H,11,13-14H2,1H3/t20-,21-,23-/m0/s1
• InChIKey: JWLWYKZGGFWGNM-FUDKSRODSA-N
• XLogP: 1.71
• TPSA: 154.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18607937) is (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(Cn2nncc2-c2ccccc2)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@@H]2S1(=O)=O.

What is the InChIKey of (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is JWLWYKZGGFWGNM-FUDKSRODSA-N. The full InChI is InChI=1S/C23H21N5O7S/c1-23(14-26-18(12-24-25-26)16-5-3-2-4-6-16)21(27-19(29)11-20(27)36(23,33)34)22(30)35-13-15-7-9-17(10-8-15)28(31)32/h2-10,12,20-21H,11,13-14H2,1H3/t20-,21-,23-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 511.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-phenyltriazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18607937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).