(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12N6O3S — CID 131711472

About (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131711472) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131711472
• Molecular Formula: C11H12N6O3S
• Molecular Weight: 308.32 g/mol
• Exact Mass: 308.07
• IUPAC Name: (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1C=CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1
• InChI: InChI=1S/C11H12N6O3S/c1-16-6(13-14-15-16)3-2-5-4-21-10-7(12)9(18)17(10)8(5)11(19)20/h2-3,7,10H,4,12H2,1H3,(H,19,20)/t7?,10-/m1/s1
• InChIKey: HZBHLJIUZLRQFV-OMNKOJBGSA-N
• XLogP: -1.20
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.32
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131711472) is (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1C=CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.

What is the InChIKey of (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HZBHLJIUZLRQFV-OMNKOJBGSA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-16-6(13-14-15-16)3-2-5-4-21-10-7(12)9(18)17(10)8(5)11(19)20/h2-3,7,10H,4,12H2,1H3,(H,19,20)/t7?,10-/m1/s1.

What are the key properties of (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131711472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).