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

C18H21N4O6S+ — CID 57073392

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

(4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57073392) has the molecular formula C18H21N4O6S+ and a molecular weight of 421.46 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57073392
• Molecular Formula: C18H21N4O6S+
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.12
• IUPAC Name: (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-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(C[n+]3cc4scc(CC(=O)NO)n4c3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H20N4O6S/c1-8-11(16(18(26)27)22-15(8)14(9(2)23)17(22)25)4-20-5-13-21(7-20)10(6-29-13)3-12(24)19-28/h5-9,14-15,23H,3-4H2,1-2H3,(H2-,19,24,26,27,28)/p+1/t8-,9+,14+,15+/m0/s1
• InChIKey: VOVDJCAYHFAQJJ-MAUFJKMRSA-O
• XLogP: -0.47
• TPSA: 135.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57073392) is (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-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(C[n+]3cc4scc(CC(=O)NO)n4c3)[C@H](C)[C@H]12.

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

The InChIKey is VOVDJCAYHFAQJJ-MAUFJKMRSA-O. The full InChI is InChI=1S/C18H20N4O6S/c1-8-11(16(18(26)27)22-15(8)14(9(2)23)17(22)25)4-20-5-13-21(7-20)10(6-29-13)3-12(24)19-28/h5-9,14-15,23H,3-4H2,1-2H3,(H2-,19,24,26,27,28)/p+1/t8-,9+,14+,15+/m0/s1.

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

(4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[3-[2-(hydroxyamino)-2-oxoethyl]imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57073392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).