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

C25H26N5O8S2+ — CID 91552914

About (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)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-[7-methylsulfanyl-6-(2-nitroethyl)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 91552914) has the molecular formula C25H26N5O8S2+ and a molecular weight of 588.64 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)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-[7-methylsulfanyl-6-(2-nitroethyl)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: 91552914
• Molecular Formula: C25H26N5O8S2+
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.12
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)imidazo[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+]1CC[N+](=O)[O-]
• InChI: InChI=1S/C25H26N5O8S2/c1-13-18(17-10-27-12-26(8-9-28(34)35)23(39-3)24(27)40-17)21(29-20(13)19(14(2)31)22(29)32)25(33)38-11-15-4-6-16(7-5-15)30(36)37/h4-7,10,12-14,19-20,31H,8-9,11H2,1-3H3/q+1/t13-,14+,19+,20+/m0/s1
• InChIKey: GKMSXPPVPBMPRG-TUGJPZLJSA-N
• XLogP: 2.51
• TPSA: 161.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[7-methylsulfanyl-6-(2-nitroethyl)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-[7-methylsulfanyl-6-(2-nitroethyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91552914) is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)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-[7-methylsulfanyl-6-(2-nitroethyl)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-[7-methylsulfanyl-6-(2-nitroethyl)imidazo[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+]1CC[N+](=O)[O-].

What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)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 GKMSXPPVPBMPRG-TUGJPZLJSA-N. The full InChI is InChI=1S/C25H26N5O8S2/c1-13-18(17-10-27-12-26(8-9-28(34)35)23(39-3)24(27)40-17)21(29-20(13)19(14(2)31)22(29)32)25(33)38-11-15-4-6-16(7-5-15)30(36)37/h4-7,10,12-14,19-20,31H,8-9,11H2,1-3H3/q+1/t13-,14+,19+,20+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)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-[7-methylsulfanyl-6-(2-nitroethyl)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 588.64 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-[7-methylsulfanyl-6-(2-nitroethyl)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 91552914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).