(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H12N2O5S — CID 139688140

IUPAC(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C=NO)CS[C@H]12
InChIInChI=1S/C10H12N2O5S/c1-4(13)6-8(14)12-7(10(15)16)5(2-11-17)3-18-9(6)12/h2,4,6,9,13,17H,3H2,1H3,(H,15,16)/t4-,6+,9-/m1/s1
InChIKeyKLBQFKJOIWCGDA-MFCLVGODSA-N
MW272.28 g/mol
LogP-0.30
Rot. Bonds3

About (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139688140) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139688140
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C=NO)CS[C@H]12
InChIInChI=1S/C10H12N2O5S/c1-4(13)6-8(14)12-7(10(15)16)5(2-11-17)3-18-9(6)12/h2,4,6,9,13,17H,3H2,1H3,(H,15,16)/t4-,6+,9-/m1/s1
InChIKeyKLBQFKJOIWCGDA-MFCLVGODSA-N
XLogP-0.30
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836526
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155
(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819627
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 16760204
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139688140) is (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C=NO)CS[C@H]12.
What is the InChIKey of (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KLBQFKJOIWCGDA-MFCLVGODSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-4(13)6-8(14)12-7(10(15)16)5(2-11-17)3-18-9(6)12/h2,4,6,9,13,17H,3H2,1H3,(H,15,16)/t4-,6+,9-/m1/s1.
What are the key properties of (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139688140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).