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

C21H12F5NO7S — CID 56637829

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3)S[C@H]12
InChIInChI=1S/C21H12F5NO7S/c1-6(28)9-17(29)27-15(19(30)31)21(35-18(9)27)33-8-4-2-7(3-5-8)20(32)34-16-13(25)11(23)10(22)12(24)14(16)26/h2-6,9,18,28H,1H3,(H,30,31)/t6-,9+,18-/m1/s1
InChIKeyYCFHZAUBXYUXOQ-VXRHKPIASA-N
MW517.38 g/mol
LogP3.15
Rot. Bonds6

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56637829) has the molecular formula C21H12F5NO7S and a molecular weight of 517.38 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56637829
Molecular FormulaC21H12F5NO7S
Molecular Weight517.38 g/mol
Exact Mass517.03
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3)S[C@H]12
InChIInChI=1S/C21H12F5NO7S/c1-6(28)9-17(29)27-15(19(30)31)21(35-18(9)27)33-8-4-2-7(3-5-8)20(32)34-16-13(25)11(23)10(22)12(24)14(16)26/h2-6,9,18,28H,1H3,(H,30,31)/t6-,9+,18-/m1/s1
InChIKeyYCFHZAUBXYUXOQ-VXRHKPIASA-N
XLogP3.15
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56637829) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YCFHZAUBXYUXOQ-VXRHKPIASA-N. The full InChI is InChI=1S/C21H12F5NO7S/c1-6(28)9-17(29)27-15(19(30)31)21(35-18(9)27)33-8-4-2-7(3-5-8)20(32)34-16-13(25)11(23)10(22)12(24)14(16)26/h2-6,9,18,28H,1H3,(H,30,31)/t6-,9+,18-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 517.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56637829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).