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

C24H22N4O8S — CID 154428815

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

(4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154428815) has the molecular formula C24H22N4O8S and a molecular weight of 526.53 g/mol. Its IUPAC name is (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154428815
• Molecular Formula: C24H22N4O8S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.12
• IUPAC Name: (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)CO)c4s3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12
• InChI: InChI=1S/C24H22N4O8S/c1-11(30)16-20-24(2,7-12-3-5-13(6-4-12)28(35)36)17(19(23(33)34)27(20)21(16)32)15-8-26-10-25-18(14(31)9-29)22(26)37-15/h3-6,8,10-11,16,20,29-30H,7,9H2,1-2H3,(H,33,34)/t11-,16-,20-,24+/m1/s1
• InChIKey: DBPGACRQFCKKML-YZGPAUDESA-N
• XLogP: 1.75
• TPSA: 175.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
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 (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154428815) is (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)CO)c4s3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12.

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

The InChIKey is DBPGACRQFCKKML-YZGPAUDESA-N. The full InChI is InChI=1S/C24H22N4O8S/c1-11(30)16-20-24(2,7-12-3-5-13(6-4-12)28(35)36)17(19(23(33)34)27(20)21(16)32)15-8-26-10-25-18(14(31)9-29)22(26)37-15/h3-6,8,10-11,16,20,29-30H,7,9H2,1-2H3,(H,33,34)/t11-,16-,20-,24+/m1/s1.

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

(4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 526.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[7-(2-hydroxyacetyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154428815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).