(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H18N2O4S2 — CID 54316396

About (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54316396) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 54316396
• Molecular Formula: C19H18N2O4S2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.07
• IUPAC Name: (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-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(SCc3csc(-c4ccccc4)n3)C[C@H]12
• InChI: InChI=1S/C19H18N2O4S2/c1-10(22)15-13-7-14(16(19(24)25)21(13)18(15)23)26-8-12-9-27-17(20-12)11-5-3-2-4-6-11/h2-6,9-10,13,15,22H,7-8H2,1H3,(H,24,25)/t10-,13+,15-/m0/s1
• InChIKey: SOMNJTKJTKZOJN-ZBINZKHDSA-N
• XLogP: 2.95
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54316396) is (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-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(SCc3csc(-c4ccccc4)n3)C[C@H]12.

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

The InChIKey is SOMNJTKJTKZOJN-ZBINZKHDSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-10(22)15-13-7-14(16(19(24)25)21(13)18(15)23)26-8-12-9-27-17(20-12)11-5-3-2-4-6-11/h2-6,9-10,13,15,22H,7-8H2,1H3,(H,24,25)/t10-,13+,15-/m0/s1.

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

(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54316396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).