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

C24H22F3N4O6S2+ — CID 91342209

About (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[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-(trifluoromethylsulfanyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91342209) has the molecular formula C24H22F3N4O6S2+ and a molecular weight of 583.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[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-(trifluoromethylsulfanyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91342209
• Molecular Formula: C24H22F3N4O6S2+
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.09
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4c[n+](C)c(SC(F)(F)F)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C24H22F3N4O6S2/c1-11-16(15-8-29-10-28(3)21(22(29)38-15)39-24(25,26)27)19(30-18(11)17(12(2)32)20(30)33)23(34)37-9-13-4-6-14(7-5-13)31(35)36/h4-8,10-12,17-18,32H,9H2,1-3H3/q+1/t11-,12+,17+,18+/m0/s1
• InChIKey: BYXBKSBTQSFLHZ-PCHOHSICSA-N
• XLogP: 3.66
• TPSA: 118.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	3.66
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-(trifluoromethylsulfanyl)imidazo[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-(trifluoromethylsulfanyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91342209) is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[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-(trifluoromethylsulfanyl)imidazo[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-(trifluoromethylsulfanyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4c[n+](C)c(SC(F)(F)F)c4s3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[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 BYXBKSBTQSFLHZ-PCHOHSICSA-N. The full InChI is InChI=1S/C24H22F3N4O6S2/c1-11-16(15-8-29-10-28(3)21(22(29)38-15)39-24(25,26)27)19(30-18(11)17(12(2)32)20(30)33)23(34)37-9-13-4-6-14(7-5-13)31(35)36/h4-8,10-12,17-18,32H,9H2,1-3H3/q+1/t11-,12+,17+,18+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[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-(trifluoromethylsulfanyl)imidazo[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 583.59 g/mol, XLogP of 3.66, 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-(trifluoromethylsulfanyl)imidazo[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 91342209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).