(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H11N3O4S — CID 71314127

IUPAC(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CS[C@@H]2C(=Cc3cnc4n3CCOC4)C(=O)N12
InChIInChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/t12-/m1/s1
InChIKeyMTRYCRPKNWRHLE-GFCCVEGCSA-N
MW305.31 g/mol
LogP0.64
Rot. Bonds2

About (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 71314127) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID71314127
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CS[C@@H]2C(=Cc3cnc4n3CCOC4)C(=O)N12
InChIInChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/t12-/m1/s1
InChIKeyMTRYCRPKNWRHLE-GFCCVEGCSA-N
XLogP0.64
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 71314127) is (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CS[C@@H]2C(=Cc3cnc4n3CCOC4)C(=O)N12.
What is the InChIKey of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MTRYCRPKNWRHLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/t12-/m1/s1.
What are the key properties of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 71314127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).