sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H15N2NaO5S2 — CID 88699188

IUPACsodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC(CSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@H]2S1)=NO.[Na+]
InChIInChI=1S/C12H16N2O5S2.Na/c1-3-6(13-19)4-20-12-8(11(17)18)14-9(16)7(5(2)15)10(14)21-12;/h5,7,10,15,19H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t5?,7-,10+;/m0./s1
InChIKeyHEQSINRQDHFTMV-FYPUWEAISA-M
MW354.39 g/mol
LogP-3.21
Rot. Bonds6

About sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 88699188) has the molecular formula C12H15N2NaO5S2 and a molecular weight of 354.39 g/mol. Its IUPAC name is sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID88699188
Molecular FormulaC12H15N2NaO5S2
Molecular Weight354.39 g/mol
Exact Mass354.03
IUPAC Namesodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC(CSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@H]2S1)=NO.[Na+]
InChIInChI=1S/C12H16N2O5S2.Na/c1-3-6(13-19)4-20-12-8(11(17)18)14-9(16)7(5(2)15)10(14)21-12;/h5,7,10,15,19H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t5?,7-,10+;/m0./s1
InChIKeyHEQSINRQDHFTMV-FYPUWEAISA-M
XLogP-3.21
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

(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,6S)-6-[(1R)-1-hydroxyethyl]-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319333
disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22826566
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70358351
(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
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431260
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13120877
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 88699188) is sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC(CSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@H]2S1)=NO.[Na+].
What is the InChIKey of sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HEQSINRQDHFTMV-FYPUWEAISA-M. The full InChI is InChI=1S/C12H16N2O5S2.Na/c1-3-6(13-19)4-20-12-8(11(17)18)14-9(16)7(5(2)15)10(14)21-12;/h5,7,10,15,19H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t5?,7-,10+;/m0./s1.
What are the key properties of sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of -3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 88699188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).