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

C23H22N4O6S2 — CID 154428887

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154428887) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154428887
• Molecular Formula: C23H22N4O6S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.10
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CSc1ncc2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)Cc3ccc([N+](=O)[O-])cc3)cn12
• InChI: InChI=1S/C23H22N4O6S2/c1-11(28)16-19-23(2,8-12-4-6-13(7-5-12)27(32)33)17(18(21(30)31)26(19)20(16)29)14-10-25-15(35-14)9-24-22(25)34-3/h4-7,9-11,16,19,28H,8H2,1-3H3,(H,30,31)/t11-,16-,19-,23+/m1/s1
• InChIKey: HRPCWYOUZKCMSQ-HZFXOQTPSA-N
• XLogP: 3.29
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154428887) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1ncc2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)Cc3ccc([N+](=O)[O-])cc3)cn12.

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

The InChIKey is HRPCWYOUZKCMSQ-HZFXOQTPSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-11(28)16-19-23(2,8-12-4-6-13(7-5-12)27(32)33)17(18(21(30)31)26(19)20(16)29)14-10-25-15(35-14)9-24-22(25)34-3/h4-7,9-11,16,19,28H,8H2,1-3H3,(H,30,31)/t11-,16-,19-,23+/m1/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 514.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154428887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).