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

C16H17N3O6S2 — CID 20611269

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20611269) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20611269
• Molecular Formula: C16H17N3O6S2
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.06
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)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(Cc3cn4cnc(S(C)(=O)=O)c4s3)C[C@H]12
• InChI: InChI=1S/C16H17N3O6S2/c1-7(20)11-10-4-8(12(16(22)23)19(10)14(11)21)3-9-5-18-6-17-13(15(18)26-9)27(2,24)25/h5-7,10-11,20H,3-4H2,1-2H3,(H,22,23)/t7-,10-,11-/m1/s1
• InChIKey: ZCFYYLPCXSBTQC-AVPPRXQKSA-N
• XLogP: 0.29
• TPSA: 129.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20611269) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)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(Cc3cn4cnc(S(C)(=O)=O)c4s3)C[C@H]12.

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

The InChIKey is ZCFYYLPCXSBTQC-AVPPRXQKSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-7(20)11-10-4-8(12(16(22)23)19(10)14(11)21)3-9-5-18-6-17-13(15(18)26-9)27(2,24)25/h5-7,10-11,20H,3-4H2,1-2H3,(H,22,23)/t7-,10-,11-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20611269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).