(6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N5O6S2 — CID 22794693

About (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794693) has the molecular formula C17H19N5O6S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794693
• Molecular Formula: C17H19N5O6S2
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.08
• IUPAC Name: (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc([N+](=O)[O-])cn3)CS[C@@H]12
• InChI: InChI=1S/C17H19N5O6S2/c1-2-5-18-17(26)20-12-14(23)21-13(16(24)25)9(8-30-15(12)21)7-29-11-4-3-10(6-19-11)22(27)28/h3-4,6,12,15H,2,5,7-8H2,1H3,(H,24,25)(H2,18,20,26)/t12?,15-/m0/s1
• InChIKey: CBFVHYCSWYAFLF-CVRLYYSRSA-N
• XLogP: 1.41
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794693) is (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc([N+](=O)[O-])cn3)CS[C@@H]12.

What is the InChIKey of (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CBFVHYCSWYAFLF-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H19N5O6S2/c1-2-5-18-17(26)20-12-14(23)21-13(16(24)25)9(8-30-15(12)21)7-29-11-4-3-10(6-19-11)22(27)28/h3-4,6,12,15H,2,5,7-8H2,1H3,(H,24,25)(H2,18,20,26)/t12?,15-/m0/s1.

What are the key properties of (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(5-nitro-2-pyridinyl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).