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

C18H15IN2O6S — CID 22799533

IUPAC2-iodoethyl (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)OCCI
InChIInChI=1S/C18H15IN2O6S/c1-9-8-28(26)17-13(16(24)21(17)12(9)18(25)27-7-6-19)20-14(22)10-4-2-3-5-11(10)15(20)23/h2-5,12-13,17H,1,6-8H2/t12?,13?,17-,28?/m0/s1
InChIKeyGQLKORFQLOESPV-CBQFCURZSA-N
MW514.30 g/mol
LogP0.48
Rot. Bonds4

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

2-iodoethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22799533) has the molecular formula C18H15IN2O6S and a molecular weight of 514.30 g/mol. Its IUPAC name is 2-iodoethyl (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 Name2-iodoethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID22799533
Molecular FormulaC18H15IN2O6S
Molecular Weight514.30 g/mol
Exact Mass513.97
IUPAC Name2-iodoethyl (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)OCCI
InChIInChI=1S/C18H15IN2O6S/c1-9-8-28(26)17-13(16(24)21(17)12(9)18(25)27-7-6-19)20-14(22)10-4-2-3-5-11(10)15(20)23/h2-5,12-13,17H,1,6-8H2/t12?,13?,17-,28?/m0/s1
InChIKeyGQLKORFQLOESPV-CBQFCURZSA-N
XLogP0.48
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl (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 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) is 2-iodoethyl (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 2-iodoethyl (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 2-iodoethyl (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)OCCI.
What is the InChIKey of 2-iodoethyl (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 GQLKORFQLOESPV-CBQFCURZSA-N. The full InChI is InChI=1S/C18H15IN2O6S/c1-9-8-28(26)17-13(16(24)21(17)12(9)18(25)27-7-6-19)20-14(22)10-4-2-3-5-11(10)15(20)23/h2-5,12-13,17H,1,6-8H2/t12?,13?,17-,28?/m0/s1.
What are the key properties of 2-iodoethyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
2-iodoethyl (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 514.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl (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 22799533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).