[2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H17ClN2O6S — CID 22799534

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H](NC=O)[C@H]2S1=O
InChIInChI=1S/C17H17ClN2O6S/c1-17(2)13(20-14(23)12(19-8-21)15(20)27(17)25)16(24)26-7-11(22)9-3-5-10(18)6-4-9/h3-6,8,12-13,15H,7H2,1-2H3,(H,19,21)/t12-,13+,15-,27?/m1/s1
InChIKeyYYEHAXUUPLDHHW-YCQSIKCQSA-N
MW412.85 g/mol
LogP0.26
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22799534) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22799534
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H](NC=O)[C@H]2S1=O
InChIInChI=1S/C17H17ClN2O6S/c1-17(2)13(20-14(23)12(19-8-21)15(20)27(17)25)16(24)26-7-11(22)9-3-5-10(18)6-4-9/h3-6,8,12-13,15H,7H2,1-2H3,(H,19,21)/t12-,13+,15-,27?/m1/s1
InChIKeyYYEHAXUUPLDHHW-YCQSIKCQSA-N
XLogP0.26
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22799534) is [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCC(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H](NC=O)[C@H]2S1=O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YYEHAXUUPLDHHW-YCQSIKCQSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-17(2)13(20-14(23)12(19-8-21)15(20)27(17)25)16(24)26-7-11(22)9-3-5-10(18)6-4-9/h3-6,8,12-13,15H,7H2,1-2H3,(H,19,21)/t12-,13+,15-,27?/m1/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22799534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).