(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C13H11NO5S2 — CID 151203717

IUPAC(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1CSC(=O)c1ccco1
InChIInChI=1S/C13H11NO5S2/c15-10-4-11-14(10)5-7(12(16)17)9(21-11)6-20-13(18)8-2-1-3-19-8/h1-3,5,9,11H,4,6H2,(H,16,17)/t9?,11-/m1/s1
InChIKeyNIVMSOGXYLPBDB-HCCKASOXSA-N
MW325.37 g/mol
LogP1.80
Rot. Bonds4

About (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 151203717) has the molecular formula C13H11NO5S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID151203717
Molecular FormulaC13H11NO5S2
Molecular Weight325.37 g/mol
Exact Mass325.01
IUPAC Name(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1CSC(=O)c1ccco1
InChIInChI=1S/C13H11NO5S2/c15-10-4-11-14(10)5-7(12(16)17)9(21-11)6-20-13(18)8-2-1-3-19-8/h1-3,5,9,11H,4,6H2,(H,16,17)/t9?,11-/m1/s1
InChIKeyNIVMSOGXYLPBDB-HCCKASOXSA-N
XLogP1.80
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70460860
S-prop-2-enyl furan-2-carbothioate
CID 20981613
(5S)-5-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-one
CID 11608079
furan-2-carboxylic acid;methanol
CID 70611195
1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid
CID 23347616
furan-2-carboxylic acid;silver
CID 87285311
furan-2-carboxylic acid;gold
CID 174701575
zinc furan-2-carboxylic acid
CID 25022579
S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate
CID 23522070
1-(furan-2-carbonyl)pyrrolidin-2-one
CID 14424878
3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174861390
(4R)-1-benzyl-4-(furan-2-yl)pyrrolidin-2-one
CID 102377410

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 151203717) is (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C[C@H]2SC1CSC(=O)c1ccco1.
What is the InChIKey of (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is NIVMSOGXYLPBDB-HCCKASOXSA-N. The full InChI is InChI=1S/C13H11NO5S2/c15-10-4-11-14(10)5-7(12(16)17)9(21-11)6-20-13(18)8-2-1-3-19-8/h1-3,5,9,11H,4,6H2,(H,16,17)/t9?,11-/m1/s1.
What are the key properties of (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 151203717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).