(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H18N4O6S2 — CID 10027858

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10027858) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10027858
• Molecular Formula: C20H18N4O6S2
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.07
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-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(SCc3csc4nc5cc([N+](=O)[O-])ccc5n34)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H18N4O6S2/c1-8-15-14(9(2)25)18(26)23(15)16(19(27)28)17(8)31-6-11-7-32-20-21-12-5-10(24(29)30)3-4-13(12)22(11)20/h3-5,7-9,14-15,25H,6H2,1-2H3,(H,27,28)/t8-,9-,14-,15-/m1/s1
• InChIKey: RIHXHISFXDSLDS-FVCGPZGOSA-N
• XLogP: 2.84
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	2.84
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 (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10027858) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-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(SCc3csc4nc5cc([N+](=O)[O-])ccc5n34)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is RIHXHISFXDSLDS-FVCGPZGOSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-8-15-14(9(2)25)18(26)23(15)16(19(27)28)17(8)31-6-11-7-32-20-21-12-5-10(24(29)30)3-4-13(12)22(11)20/h3-5,7-9,14-15,25H,6H2,1-2H3,(H,27,28)/t8-,9-,14-,15-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(6-nitro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10027858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).