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

C24H25N4O6S2+ — CID 91538065

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

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91538065) has the molecular formula C24H25N4O6S2+ and a molecular weight of 529.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91538065
• Molecular Formula: C24H25N4O6S2+
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.12
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CSc1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C
• InChI: InChI=1S/C24H25N4O6S2/c1-12-17(16-9-26-11-25(3)22(35-4)23(26)36-16)20(27-19(12)18(13(2)29)21(27)30)24(31)34-10-14-5-7-15(8-6-14)28(32)33/h5-9,11-13,18-19,29H,10H2,1-4H3/q+1/t12-,13+,18+,19+/m0/s1
• InChIKey: ARAMRXHOCCDVPS-AUECHSEWSA-N
• XLogP: 2.77
• TPSA: 118.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91538065) is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C.

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

The InChIKey is ARAMRXHOCCDVPS-AUECHSEWSA-N. The full InChI is InChI=1S/C24H25N4O6S2/c1-12-17(16-9-26-11-25(3)22(35-4)23(26)36-16)20(27-19(12)18(13(2)29)21(27)30)24(31)34-10-14-5-7-15(8-6-14)28(32)33/h5-9,11-13,18-19,29H,10H2,1-4H3/q+1/t12-,13+,18+,19+/m0/s1.

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

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91538065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).