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

C17H14N3NaO4S — CID 23688217

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

sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23688217) has the molecular formula C17H14N3NaO4S and a molecular weight of 379.37 g/mol. Its IUPAC name is sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23688217
• Molecular Formula: C17H14N3NaO4S
• Molecular Weight: 379.37 g/mol
• Exact Mass: 379.06
• IUPAC Name: sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-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#Cc3cn4cncc4s3)[C@H](C)[C@H]12.[Na+]
• InChI: InChI=1S/C17H15N3O4S.Na/c1-8-11(4-3-10-6-19-7-18-5-12(19)25-10)15(17(23)24)20-14(8)13(9(2)21)16(20)22;/h5-9,13-14,21H,1-2H3,(H,23,24);/q;+1/p-1/t8-,9+,13+,14+;/m0./s1
• InChIKey: WTHJMBSPCXESSR-MBUBMAHVSA-M
• XLogP: -3.39
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.37
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23688217) is sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-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#Cc3cn4cncc4s3)[C@H](C)[C@H]12.[Na+].

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

The InChIKey is WTHJMBSPCXESSR-MBUBMAHVSA-M. The full InChI is InChI=1S/C17H15N3O4S.Na/c1-8-11(4-3-10-6-19-7-18-5-12(19)25-10)15(17(23)24)20-14(8)13(9(2)21)16(20)22;/h5-9,13-14,21H,1-2H3,(H,23,24);/q;+1/p-1/t8-,9+,13+,14+;/m0./s1.

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

sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 379.37 g/mol, XLogP of -3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-2-ylethynyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23688217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).