[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C29H25N3O5S2 — CID 98141838

IUPAC[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(/C=C(\C#N)c4nc5ccccc5s4)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C29H25N3O5S2/c1-19-17-32(18-20(2)36-19)39(34,35)25-13-9-22(10-14-25)29(33)37-24-11-7-21(8-12-24)15-23(16-30)28-31-26-5-3-4-6-27(26)38-28/h3-15,19-20H,17-18H2,1-2H3/b23-15+/t19-,20-/m1/s1
InChIKeyUYHHGHATHSRWIJ-RHVVXLNXSA-N
MW559.67 g/mol
LogP5.38
Rot. Bonds6

About [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 98141838) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID98141838
Molecular FormulaC29H25N3O5S2
Molecular Weight559.67 g/mol
Exact Mass559.12
IUPAC Name[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(/C=C(\C#N)c4nc5ccccc5s4)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C29H25N3O5S2/c1-19-17-32(18-20(2)36-19)39(34,35)25-13-9-22(10-14-25)29(33)37-24-11-7-21(8-12-24)15-23(16-30)28-31-26-5-3-4-6-27(26)38-28/h3-15,19-20H,17-18H2,1-2H3/b23-15+/t19-,20-/m1/s1
InChIKeyUYHHGHATHSRWIJ-RHVVXLNXSA-N
XLogP5.38
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 98141838) is [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(/C=C(\C#N)c4nc5ccccc5s4)cc3)cc2)C[C@@H](C)O1.
What is the InChIKey of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is UYHHGHATHSRWIJ-RHVVXLNXSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-19-17-32(18-20(2)36-19)39(34,35)25-13-9-22(10-14-25)29(33)37-24-11-7-21(8-12-24)15-23(16-30)28-31-26-5-3-4-6-27(26)38-28/h3-15,19-20H,17-18H2,1-2H3/b23-15+/t19-,20-/m1/s1.
What are the key properties of [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 559.67 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 98141838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).