(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C7H8N2O3S — CID 67767736

IUPAC(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESNC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C7H8N2O3S/c8-6-3(7(11)12)2-9-4(10)1-5(9)13-6/h2,5-6H,1,8H2,(H,11,12)/t5-,6?/m1/s1
InChIKeyXYWQIZOTULJFIF-LWOQYNTDSA-N
MW200.22 g/mol
LogP-0.46
Rot. Bonds1

About (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 67767736) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID67767736
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESNC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C7H8N2O3S/c8-6-3(7(11)12)2-9-4(10)1-5(9)13-6/h2,5-6H,1,8H2,(H,11,12)/t5-,6?/m1/s1
InChIKeyXYWQIZOTULJFIF-LWOQYNTDSA-N
XLogP-0.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 67767736) is (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is NC1S[C@@H]2CC(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is XYWQIZOTULJFIF-LWOQYNTDSA-N. The full InChI is InChI=1S/C7H8N2O3S/c8-6-3(7(11)12)2-9-4(10)1-5(9)13-6/h2,5-6H,1,8H2,(H,11,12)/t5-,6?/m1/s1.
What are the key properties of (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 67767736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).