(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H14N2O6S — CID 22788379

IUPAC(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)C(C(=O)O)N2C(=O)C(N3C(=O)c4ccccc4C3=O)[C@@H]2S1=O
InChIInChI=1S/C16H14N2O6S/c1-16(2)10(15(22)23)18-13(21)9(14(18)25(16)24)17-11(19)7-5-3-4-6-8(7)12(17)20/h3-6,9-10,14H,1-2H3,(H,22,23)/t9?,10?,14-,25?/m0/s1
InChIKeyNXPLXZLORXTZKO-LOOTVQFVSA-N
MW362.36 g/mol
LogP-0.19
Rot. Bonds2

About (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22788379) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22788379
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)C(C(=O)O)N2C(=O)C(N3C(=O)c4ccccc4C3=O)[C@@H]2S1=O
InChIInChI=1S/C16H14N2O6S/c1-16(2)10(15(22)23)18-13(21)9(14(18)25(16)24)17-11(19)7-5-3-4-6-8(7)12(17)20/h3-6,9-10,14H,1-2H3,(H,22,23)/t9?,10?,14-,25?/m0/s1
InChIKeyNXPLXZLORXTZKO-LOOTVQFVSA-N
XLogP-0.19
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)C(C(=O)O)N2C(=O)C(N3C(=O)c4ccccc4C3=O)[C@@H]2S1=O.
What is the InChIKey of (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NXPLXZLORXTZKO-LOOTVQFVSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-16(2)10(15(22)23)18-13(21)9(14(18)25(16)24)17-11(19)7-5-3-4-6-8(7)12(17)20/h3-6,9-10,14H,1-2H3,(H,22,23)/t9?,10?,14-,25?/m0/s1.
What are the key properties of (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22788379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).