(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H22N4O6S2 — CID 91399963

About (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91399963) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91399963
• Molecular Formula: C23H22N4O6S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.10
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CSc1ncn2c(C)c(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@@H](CCO)[C@H]4C3)sc12
• InChI: InChI=1S/C23H22N4O6S2/c1-12-19(35-22-20(34-2)24-11-25(12)22)16-9-17-15(7-8-28)21(29)26(17)18(16)23(30)33-10-13-3-5-14(6-4-13)27(31)32/h3-6,11,15,17,28H,7-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: ZJIKJRVPDOUPHY-DOTOQJQBSA-N
• XLogP: 3.40
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
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 (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91399963) is (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1ncn2c(C)c(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@@H](CCO)[C@H]4C3)sc12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is ZJIKJRVPDOUPHY-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-12-19(35-22-20(34-2)24-11-25(12)22)16-9-17-15(7-8-28)21(29)26(17)18(16)23(30)33-10-13-3-5-14(6-4-13)27(31)32/h3-6,11,15,17,28H,7-10H2,1-2H3/t15-,17+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 514.59 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3-(3-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91399963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).