[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate

C24H23N3O4S2 — CID 100823418

IUPAC[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@H](C)O1
InChIInChI=1S/C24H23N3O4S2/c1-14-12-26(13-15(2)30-14)24(32)33-20-11-21(28)27(23(20)29)17-9-7-16(8-10-17)22-25-18-5-3-4-6-19(18)31-22/h3-10,14-15,20H,11-13H2,1-2H3/t14-,15+,20-/m0/s1
InChIKeyHZAAQWDIMMTFEO-MDOVXXIYSA-N
MW481.60 g/mol
LogP4.25
Rot. Bonds3

About [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate

[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 100823418) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID100823418
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Name[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@H](C)O1
InChIInChI=1S/C24H23N3O4S2/c1-14-12-26(13-15(2)30-14)24(32)33-20-11-21(28)27(23(20)29)17-9-7-16(8-10-17)22-25-18-5-3-4-6-19(18)31-22/h3-10,14-15,20H,11-13H2,1-2H3/t14-,15+,20-/m0/s1
InChIKeyHZAAQWDIMMTFEO-MDOVXXIYSA-N
XLogP4.25
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate (CID 100823418) is [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate is C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@H](C)O1.
What is the InChIKey of [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is HZAAQWDIMMTFEO-MDOVXXIYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-14-12-26(13-15(2)30-14)24(32)33-20-11-21(28)27(23(20)29)17-9-7-16(8-10-17)22-25-18-5-3-4-6-19(18)31-22/h3-10,14-15,20H,11-13H2,1-2H3/t14-,15+,20-/m0/s1.
What are the key properties of [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 481.60 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 100823418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).