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

C12H12N2O6S2 — CID 14456987

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

(5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14456987) has the molecular formula C12H12N2O6S2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 14456987
• Molecular Formula: C12H12N2O6S2
• Molecular Weight: 344.37 g/mol
• Exact Mass: 344.01
• IUPAC Name: (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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(SC3CC(=O)NC3=O)S[C@H]12
• InChI: InChI=1S/C12H12N2O6S2/c1-3(15)6-9(18)14-7(11(19)20)12(22-10(6)14)21-4-2-5(16)13-8(4)17/h3-4,6,10,15H,2H2,1H3,(H,19,20)(H,13,16,17)/t3-,4?,6+,10-/m1/s1
• InChIKey: XHNQWSVGTQSTOP-GUOZTABASA-N
• XLogP: -0.70
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.37
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14456987) is (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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(SC3CC(=O)NC3=O)S[C@H]12.

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

The InChIKey is XHNQWSVGTQSTOP-GUOZTABASA-N. The full InChI is InChI=1S/C12H12N2O6S2/c1-3(15)6-9(18)14-7(11(19)20)12(22-10(6)14)21-4-2-5(16)13-8(4)17/h3-4,6,10,15H,2H2,1H3,(H,19,20)(H,13,16,17)/t3-,4?,6+,10-/m1/s1.

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

(5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14456987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).