(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H15BrN2O8S2 — CID 56632522

IUPAC(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NC=C(Br)SC1=C(C(=O)O)N2C(=O)[C@H](CCOS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C13H15BrN2O8S2/c1-6(17)15-5-10(14)25-9-4-8-7(2-3-24-26(21,22)23)12(18)16(8)11(9)13(19)20/h5,7-8H,2-4H2,1H3,(H,15,17)(H,19,20)(H,21,22,23)/t7-,8-/m1/s1
InChIKeyPXMWAUHDEFNIJO-HTQZYQBOSA-N
MW471.31 g/mol
LogP0.79
Rot. Bonds8

About (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56632522) has the molecular formula C13H15BrN2O8S2 and a molecular weight of 471.31 g/mol. Its IUPAC name is (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56632522
Molecular FormulaC13H15BrN2O8S2
Molecular Weight471.31 g/mol
Exact Mass469.95
IUPAC Name(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NC=C(Br)SC1=C(C(=O)O)N2C(=O)[C@H](CCOS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C13H15BrN2O8S2/c1-6(17)15-5-10(14)25-9-4-8-7(2-3-24-26(21,22)23)12(18)16(8)11(9)13(19)20/h5,7-8H,2-4H2,1H3,(H,15,17)(H,19,20)(H,21,22,23)/t7-,8-/m1/s1
InChIKeyPXMWAUHDEFNIJO-HTQZYQBOSA-N
XLogP0.79
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56632522) is (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NC=C(Br)SC1=C(C(=O)O)N2C(=O)[C@H](CCOS(=O)(=O)O)[C@H]2C1.
What is the InChIKey of (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PXMWAUHDEFNIJO-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H15BrN2O8S2/c1-6(17)15-5-10(14)25-9-4-8-7(2-3-24-26(21,22)23)12(18)16(8)11(9)13(19)20/h5,7-8H,2-4H2,1H3,(H,15,17)(H,19,20)(H,21,22,23)/t7-,8-/m1/s1.
What are the key properties of (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 471.31 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(2-acetamido-1-bromoethenyl)sulfanyl-7-oxo-6-(2-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56632522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).