(6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H12N4O3S — CID 18652160

About (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18652160) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18652160
• Molecular Formula: C13H12N4O3S
• Molecular Weight: 304.33 g/mol
• Exact Mass: 304.06
• IUPAC Name: (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(Cn2ccc3nccn32)CS[C@H]2CC(=O)N12
• InChI: InChI=1S/C13H12N4O3S/c18-10-5-11-17(10)12(13(19)20)8(7-21-11)6-15-3-1-9-14-2-4-16(9)15/h1-4,11H,5-7H2,(H,19,20)/t11-/m0/s1
• InChIKey: HXCXDTCOLSJXKI-NSHDSACASA-N
• XLogP: 0.78
• TPSA: 79.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.33
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18652160) is (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(Cn2ccc3nccn32)CS[C@H]2CC(=O)N12.

What is the InChIKey of (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HXCXDTCOLSJXKI-NSHDSACASA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-10-5-11-17(10)12(13(19)20)8(7-21-11)6-15-3-1-9-14-2-4-16(9)15/h1-4,11H,5-7H2,(H,19,20)/t11-/m0/s1.

What are the key properties of (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(imidazo[1,2-b]pyrazol-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18652160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).