(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H14Br2N2O5S — CID 70463173

IUPAC(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(NC1C(=O)N2CC(CBr)(C(=O)O)C(Br)S(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C15H14Br2N2O5S/c16-6-15(14(22)23)7-19-11(21)9(12(19)25(24)13(15)17)18-10(20)8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2,(H,18,20)(H,22,23)/t9?,12-,13?,15?,25?/m1/s1
InChIKeyCICUOFKMXLILDX-GSUNBRHMSA-N
MW494.16 g/mol
LogP0.90
Rot. Bonds4

About (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70463173) has the molecular formula C15H14Br2N2O5S and a molecular weight of 494.16 g/mol. Its IUPAC name is (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70463173
Molecular FormulaC15H14Br2N2O5S
Molecular Weight494.16 g/mol
Exact Mass491.90
IUPAC Name(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(NC1C(=O)N2CC(CBr)(C(=O)O)C(Br)S(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C15H14Br2N2O5S/c16-6-15(14(22)23)7-19-11(21)9(12(19)25(24)13(15)17)18-10(20)8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2,(H,18,20)(H,22,23)/t9?,12-,13?,15?,25?/m1/s1
InChIKeyCICUOFKMXLILDX-GSUNBRHMSA-N
XLogP0.90
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70463173) is (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(NC1C(=O)N2CC(CBr)(C(=O)O)C(Br)S(=O)[C@H]12)c1ccccc1.
What is the InChIKey of (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is CICUOFKMXLILDX-GSUNBRHMSA-N. The full InChI is InChI=1S/C15H14Br2N2O5S/c16-6-15(14(22)23)7-19-11(21)9(12(19)25(24)13(15)17)18-10(20)8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2,(H,18,20)(H,22,23)/t9?,12-,13?,15?,25?/m1/s1.
What are the key properties of (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 494.16 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70463173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).