(6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12N6O5S — CID 162207030

IUPAC(6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(NC(=O)Cn2cnnn2)C(=O)N2C(C(=O)O)=CCS[C@@H]21
InChIInChI=1S/C11H12N6O5S/c1-22-11(13-7(18)4-16-5-12-14-15-16)9(21)17-6(8(19)20)2-3-23-10(11)17/h2,5,10H,3-4H2,1H3,(H,13,18)(H,19,20)/t10-,11?/m1/s1
InChIKeyZSIFEXKTQAUOOL-NFJWQWPMSA-N
MW340.32 g/mol
LogP-1.98
Rot. Bonds5

About (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 162207030) has the molecular formula C11H12N6O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID162207030
Molecular FormulaC11H12N6O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Name(6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(NC(=O)Cn2cnnn2)C(=O)N2C(C(=O)O)=CCS[C@@H]21
InChIInChI=1S/C11H12N6O5S/c1-22-11(13-7(18)4-16-5-12-14-15-16)9(21)17-6(8(19)20)2-3-23-10(11)17/h2,5,10H,3-4H2,1H3,(H,13,18)(H,19,20)/t10-,11?/m1/s1
InChIKeyZSIFEXKTQAUOOL-NFJWQWPMSA-N
XLogP-1.98
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 162207030) is (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)Cn2cnnn2)C(=O)N2C(C(=O)O)=CCS[C@@H]21.
What is the InChIKey of (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZSIFEXKTQAUOOL-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H12N6O5S/c1-22-11(13-7(18)4-16-5-12-14-15-16)9(21)17-6(8(19)20)2-3-23-10(11)17/h2,5,10H,3-4H2,1H3,(H,13,18)(H,19,20)/t10-,11?/m1/s1.
What are the key properties of (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 340.32 g/mol, XLogP of -1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-methoxy-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 162207030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).