(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C11H14N6O4S2 — CID 88815668

IUPAC(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(NC=O)C(=O)N2C1
InChIInChI=1S/C11H14N6O4S2/c1-5(23-10-13-15-16-14-10)11(9(20)21)2-17-7(19)6(12-4-18)8(17)22-3-11/h4-6,8H,2-3H2,1H3,(H,12,18)(H,20,21)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1
InChIKeyLJJWEHXWXWAHLH-ZSFHKPKXSA-N
MW358.41 g/mol
LogP-1.22
Rot. Bonds6

About (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88815668) has the molecular formula C11H14N6O4S2 and a molecular weight of 358.41 g/mol. Its IUPAC name is (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88815668
Molecular FormulaC11H14N6O4S2
Molecular Weight358.41 g/mol
Exact Mass358.05
IUPAC Name(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(NC=O)C(=O)N2C1
InChIInChI=1S/C11H14N6O4S2/c1-5(23-10-13-15-16-14-10)11(9(20)21)2-17-7(19)6(12-4-18)8(17)22-3-11/h4-6,8H,2-3H2,1H3,(H,12,18)(H,20,21)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1
InChIKeyLJJWEHXWXWAHLH-ZSFHKPKXSA-N
XLogP-1.22
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88815668) is (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(NC=O)C(=O)N2C1.
What is the InChIKey of (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is LJJWEHXWXWAHLH-ZSFHKPKXSA-N. The full InChI is InChI=1S/C11H14N6O4S2/c1-5(23-10-13-15-16-14-10)11(9(20)21)2-17-7(19)6(12-4-18)8(17)22-3-11/h4-6,8H,2-3H2,1H3,(H,12,18)(H,20,21)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1.
What are the key properties of (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of -1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88815668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).