(4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C23H19Cl2N3O7S — CID 22798026

About (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22798026) has the molecular formula C23H19Cl2N3O7S and a molecular weight of 552.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 22798026
• Molecular Formula: C23H19Cl2N3O7S
• Molecular Weight: 552.39 g/mol
• Exact Mass: 551.03
• IUPAC Name: (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS(=O)[C@H]2C(NC(=O)Cc3cc(Cl)ccc3Cl)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H19Cl2N3O7S/c1-12-11-36(34)22-19(26-18(29)9-14-8-15(24)4-7-17(14)25)21(30)27(22)20(12)23(31)35-10-13-2-5-16(6-3-13)28(32)33/h2-8,19-20,22H,1,9-11H2,(H,26,29)/t19?,20?,22-,36?/m0/s1
• InChIKey: WSLPTLZOCJPDTO-UVLOLOSBSA-N
• XLogP: 2.53
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22798026) is (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@H]2C(NC(=O)Cc3cc(Cl)ccc3Cl)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is WSLPTLZOCJPDTO-UVLOLOSBSA-N. The full InChI is InChI=1S/C23H19Cl2N3O7S/c1-12-11-36(34)22-19(26-18(29)9-14-8-15(24)4-7-17(14)25)21(30)27(22)20(12)23(31)35-10-13-2-5-16(6-3-13)28(32)33/h2-8,19-20,22H,1,9-11H2,(H,26,29)/t19?,20?,22-,36?/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

(4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 552.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22798026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).