(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H14N2O5S2 — CID 88699529

IUPAC(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCON=CCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C11H14N2O5S2/c1-5(14)6-8(15)13-7(10(16)17)11(20-9(6)13)19-4-3-12-18-2/h3,5-6,9,14H,4H2,1-2H3,(H,16,17)/t5?,6-,9+/m0/s1
InChIKeyMMADSSPYBRXLHM-QFBIRUJASA-N
MW318.38 g/mol
LogP0.52
Rot. Bonds6

About (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88699529) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88699529
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCON=CCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C11H14N2O5S2/c1-5(14)6-8(15)13-7(10(16)17)11(20-9(6)13)19-4-3-12-18-2/h3,5-6,9,14H,4H2,1-2H3,(H,16,17)/t5?,6-,9+/m0/s1
InChIKeyMMADSSPYBRXLHM-QFBIRUJASA-N
XLogP0.52
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5S,6S)-3-[(2S)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56624670
(5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70576717
(5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22826547
(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70591502
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683943
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-3-(1,1-dioxothian-4-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70450846

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88699529) is (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CON=CCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MMADSSPYBRXLHM-QFBIRUJASA-N. The full InChI is InChI=1S/C11H14N2O5S2/c1-5(14)6-8(15)13-7(10(16)17)11(20-9(6)13)19-4-3-12-18-2/h3,5-6,9,14H,4H2,1-2H3,(H,16,17)/t5?,6-,9+/m0/s1.
What are the key properties of (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88699529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).