(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

C8H8BrClN2O2S — CID 54124392

IUPAC(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESN[C@@H]1C(=O)N2C(C(=O)Cl)=C(CBr)CS[C@@H]12
InChIInChI=1S/C8H8BrClN2O2S/c9-1-3-2-15-8-4(11)7(14)12(8)5(3)6(10)13/h4,8H,1-2,11H2/t4-,8+/m1/s1
InChIKeyNPYGKIKWHKBIGY-VHWMUFPASA-N
MW311.59 g/mol
LogP0.64
Rot. Bonds2

About (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (PubChem CID 54124392) has the molecular formula C8H8BrClN2O2S and a molecular weight of 311.59 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
PubChem CID54124392
Molecular FormulaC8H8BrClN2O2S
Molecular Weight311.59 g/mol
Exact Mass309.92
IUPAC Name(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESN[C@@H]1C(=O)N2C(C(=O)Cl)=C(CBr)CS[C@@H]12
InChIInChI=1S/C8H8BrClN2O2S/c9-1-3-2-15-8-4(11)7(14)12(8)5(3)6(10)13/h4,8H,1-2,11H2/t4-,8+/m1/s1
InChIKeyNPYGKIKWHKBIGY-VHWMUFPASA-N
XLogP0.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.59
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 166639117
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
CID 91281473
(6R,7R)-7-amino-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 57151557
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The IUPAC name of (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (CID 54124392) is (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.
What is the SMILES notation for (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The canonical SMILES for (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is N[C@@H]1C(=O)N2C(C(=O)Cl)=C(CBr)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The InChIKey is NPYGKIKWHKBIGY-VHWMUFPASA-N. The full InChI is InChI=1S/C8H8BrClN2O2S/c9-1-3-2-15-8-4(11)7(14)12(8)5(3)6(10)13/h4,8H,1-2,11H2/t4-,8+/m1/s1.
What are the key properties of (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride has a molecular weight of 311.59 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is sourced from PubChem (CID 54124392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).