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

C17H19N3O4S2 — CID 57320462

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57320462) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57320462
• Molecular Formula: C17H19N3O4S2
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.08
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-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(SCCc3ncc4sccn34)[C@H](C)[C@H]12
• InChI: InChI=1S/C17H19N3O4S2/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)26-5-3-10-18-7-11-19(10)4-6-25-11/h4,6-9,12-13,21H,3,5H2,1-2H3,(H,23,24)/t8-,9-,12-,13-/m1/s1
• InChIKey: PIBLEWZCTRBIAN-NRMKKVEVSA-N
• XLogP: 1.83
• TPSA: 95.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57320462) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-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]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-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(SCCc3ncc4sccn34)[C@H](C)[C@H]12.

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

The InChIKey is PIBLEWZCTRBIAN-NRMKKVEVSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)26-5-3-10-18-7-11-19(10)4-6-25-11/h4,6-9,12-13,21H,3,5H2,1-2H3,(H,23,24)/t8-,9-,12-,13-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57320462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).