prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H17NO7S — CID 102002487

IUPACprop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CS[C@H]2[C@@H](C(C)OC(=O)c3ccc(O)c(O)c3)C(=O)N12
InChIInChI=1S/C18H17NO7S/c1-3-6-25-18(24)11-8-27-16-14(15(22)19(11)16)9(2)26-17(23)10-4-5-12(20)13(21)7-10/h3-5,7-9,14,16,20-21H,1,6H2,2H3/t9?,14-,16-/m0/s1
InChIKeyYZAFYBGEHBXYPA-NTFNSIDBSA-N
MW391.40 g/mol
LogP1.75
Rot. Bonds6

About prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 102002487) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID102002487
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Nameprop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=CS[C@H]2[C@@H](C(C)OC(=O)c3ccc(O)c(O)c3)C(=O)N12
InChIInChI=1S/C18H17NO7S/c1-3-6-25-18(24)11-8-27-16-14(15(22)19(11)16)9(2)26-17(23)10-4-5-12(20)13(21)7-10/h3-5,7-9,14,16,20-21H,1,6H2,2H3/t9?,14-,16-/m0/s1
InChIKeyYZAFYBGEHBXYPA-NTFNSIDBSA-N
XLogP1.75
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10827922
prop-2-enyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10685539
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18602460
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18924817
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140978861
prop-2-enyl 4-hydroxy-3-[2-[(2-hydroxy-5-prop-2-enoxycarbonylphenyl)methylideneamino]ethyliminomethyl]benzoate
CID 136778163
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56638212
prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848391
prop-2-enyl 6-hydroxy-5-prop-2-enylnaphthalene-2-carboxylate
CID 90322329

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 102002487) is prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=CS[C@H]2[C@@H](C(C)OC(=O)c3ccc(O)c(O)c3)C(=O)N12.
What is the InChIKey of prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YZAFYBGEHBXYPA-NTFNSIDBSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-3-6-25-18(24)11-8-27-16-14(15(22)19(11)16)9(2)26-17(23)10-4-5-12(20)13(21)7-10/h3-5,7-9,14,16,20-21H,1,6H2,2H3/t9?,14-,16-/m0/s1.
What are the key properties of prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S,6S)-6-[1-(3,4-dihydroxybenzoyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 102002487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).