methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C17H14N2O6S — CID 22799572

IUPACmethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS(=O)[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1C(=O)OC
InChIInChI=1S/C17H14N2O6S/c1-8-7-26(24)16-12(15(22)19(16)11(8)17(23)25-2)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,11-12,16H,1,7H2,2H3/t11?,12?,16-,26?/m0/s1
InChIKeyKWNKLOIQBJJEKH-QVPRHAJMSA-N
MW374.37 g/mol
LogP-0.32
Rot. Bonds2

About methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22799572) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID22799572
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Namemethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS(=O)[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1C(=O)OC
InChIInChI=1S/C17H14N2O6S/c1-8-7-26(24)16-12(15(22)19(16)11(8)17(23)25-2)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,11-12,16H,1,7H2,2H3/t11?,12?,16-,26?/m0/s1
InChIKeyKWNKLOIQBJJEKH-QVPRHAJMSA-N
XLogP-0.32
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

2-iodoethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22799533
methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88793274
benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22789309
(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56607412
tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22799554
(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22788379
methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70623274
methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
methyl (2S,3R,6R,7R)-3-bromo-3-(bromomethyl)-7-(1,3-dioxoisoindol-2-yl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 23253678
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70603790
(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610277
methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
CID 10760986

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22799572) is methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2C1C(=O)OC.
What is the InChIKey of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is KWNKLOIQBJJEKH-QVPRHAJMSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-8-7-26(24)16-12(15(22)19(16)11(8)17(23)25-2)18-13(20)9-5-3-4-6-10(9)14(18)21/h3-6,11-12,16H,1,7H2,2H3/t11?,12?,16-,26?/m0/s1.
What are the key properties of methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 374.37 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22799572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).