benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H18BrNO5S — CID 22848775

IUPACbenzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CBr)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C21H18BrNO5S/c22-12-16-13-29(26,27)18-11-17(24)23(18)19(16)21(25)28-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20H,11-13H2/t18-/m0/s1
InChIKeyTVPYWBMRKMZSGN-SFHVURJKSA-N
MW476.35 g/mol
LogP2.95
Rot. Bonds5

About benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22848775) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22848775
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Namebenzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CBr)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C21H18BrNO5S/c22-12-16-13-29(26,27)18-11-17(24)23(18)19(16)21(25)28-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20H,11-13H2/t18-/m0/s1
InChIKeyTVPYWBMRKMZSGN-SFHVURJKSA-N
XLogP2.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 21138930
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
benzhydryl (6S,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57254863
cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67856359
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22868154
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70147912
(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54034868
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18634926

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22848775) is benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CBr)CS(=O)(=O)[C@H]2CC(=O)N12.
What is the InChIKey of benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is TVPYWBMRKMZSGN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c22-12-16-13-29(26,27)18-11-17(24)23(18)19(16)21(25)28-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20H,11-13H2/t18-/m0/s1.
What are the key properties of benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 476.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22848775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).