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

C19H22N4O6S — CID 18395115

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 18395115) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 18395115
• Molecular Formula: C19H22N4O6S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.13
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(C(=O)NCCO)n4c3)[C@H](C)[C@H]12
• InChI: InChI=1S/C19H22N4O6S/c1-9-11(16(19(28)29)23-15(9)14(10(2)25)18(23)27)5-21-6-13-22(8-21)12(7-30-13)17(26)20-3-4-24/h6-10,14-15,24-25H,3-5H2,1-2H3,(H-,20,26,28,29)/t9-,10+,14+,15+/m0/s1
• InChIKey: FTJKFZLUMGDHNJ-UNNXFLIFSA-N
• XLogP: -2.13
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 18395115) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4scc(C(=O)NCCO)n4c3)[C@H](C)[C@H]12.

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

The InChIKey is FTJKFZLUMGDHNJ-UNNXFLIFSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-9-11(16(19(28)29)23-15(9)14(10(2)25)18(23)27)5-21-6-13-22(8-21)12(7-30-13)17(26)20-3-4-24/h6-10,14-15,24-25H,3-5H2,1-2H3,(H-,20,26,28,29)/t9-,10+,14+,15+/m0/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of -2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 18395115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).