benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H14ClNO5S — CID 14315408

IUPACbenzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C15H14ClNO5S/c1-9-8-23(20,21)14-11(16)13(18)17(14)12(9)15(19)22-7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3/t11-,14+/m0/s1
InChIKeyYAKQYOVRMGBEMV-SMDDNHRTSA-N
MW355.80 g/mol
LogP1.21
Rot. Bonds3

About benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14315408) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14315408
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Namebenzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C15H14ClNO5S/c1-9-8-23(20,21)14-11(16)13(18)17(14)12(9)15(19)22-7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3/t11-,14+/m0/s1
InChIKeyYAKQYOVRMGBEMV-SMDDNHRTSA-N
XLogP1.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 51.21
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

(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22848771
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
(4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22827010
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 24808994
2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
CID 15932418
benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57168769
(2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid
CID 11743238
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
CID 14760249
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14315408) is benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1.
What is the InChIKey of benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is YAKQYOVRMGBEMV-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-9-8-23(20,21)14-11(16)13(18)17(14)12(9)15(19)22-7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3/t11-,14+/m0/s1.
What are the key properties of benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 355.80 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14315408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).