(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

C12H14NO6S2- — CID 153319333

IUPAC(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
SMILESCOC(=O)CCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C12H15NO6S2/c1-5(14)7-9(16)13-8(11(17)18)12(21-10(7)13)20-4-3-6(15)19-2/h5,7,10,14H,3-4H2,1-2H3,(H,17,18)/p-1/t5-,7+,10-/m1/s1
InChIKeyKJIMJFRBOLLUJJ-NJUACVTBSA-M
MW332.38 g/mol
LogP-0.89
Rot. Bonds6

About (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

(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 (PubChem CID 153319333) has the molecular formula C12H14NO6S2- and a molecular weight of 332.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153319333
Molecular FormulaC12H14NO6S2-
Molecular Weight332.38 g/mol
Exact Mass332.03
IUPAC Name(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
SMILESCOC(=O)CCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C12H15NO6S2/c1-5(14)7-9(16)13-8(11(17)18)12(21-10(7)13)20-4-3-6(15)19-2/h5,7,10,14H,3-4H2,1-2H3,(H,17,18)/p-1/t5-,7+,10-/m1/s1
InChIKeyKJIMJFRBOLLUJJ-NJUACVTBSA-M
XLogP-0.89
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(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)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
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
(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)-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,6S)-6-(1-hydroxyethyl)-3-(2-methoxyiminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699529
(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)-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-[(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)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)CCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.
What is the InChIKey of (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?
The InChIKey is KJIMJFRBOLLUJJ-NJUACVTBSA-M. The full InChI is InChI=1S/C12H15NO6S2/c1-5(14)7-9(16)13-8(11(17)18)12(21-10(7)13)20-4-3-6(15)19-2/h5,7,10,14H,3-4H2,1-2H3,(H,17,18)/p-1/t5-,7+,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.38 g/mol, XLogP of -0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153319333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).