(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile

C20H19N3O2S — CID 27368685

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile
SMILESC[C@@H]1CN(c2ccc(/C=C(\C#N)c3nc4ccccc4s3)o2)C[C@H](C)O1
InChIInChI=1S/C20H19N3O2S/c1-13-11-23(12-14(2)24-13)19-8-7-16(25-19)9-15(10-21)20-22-17-5-3-4-6-18(17)26-20/h3-9,13-14H,11-12H2,1-2H3/b15-9+/t13-,14+
InChIKeyDESDMKXVWINOHT-VFZVMDJNSA-N
MW365.46 g/mol
LogP4.57
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile (PubChem CID 27368685) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile
PubChem CID27368685
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile
SMILESC[C@@H]1CN(c2ccc(/C=C(\C#N)c3nc4ccccc4s3)o2)C[C@H](C)O1
InChIInChI=1S/C20H19N3O2S/c1-13-11-23(12-14(2)24-13)19-8-7-16(25-19)9-15(10-21)20-22-17-5-3-4-6-18(17)26-20/h3-9,13-14H,11-12H2,1-2H3/b15-9+/t13-,14+
InChIKeyDESDMKXVWINOHT-VFZVMDJNSA-N
XLogP4.57
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile
CID 40616231
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 98141838
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 3827630
N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
CID 3705544
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
CID 16649395

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile (CID 27368685) is (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile is C[C@@H]1CN(c2ccc(/C=C(\C#N)c3nc4ccccc4s3)o2)C[C@H](C)O1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile?
The InChIKey is DESDMKXVWINOHT-VFZVMDJNSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-11-23(12-14(2)24-13)19-8-7-16(25-19)9-15(10-21)20-22-17-5-3-4-6-18(17)26-20/h3-9,13-14H,11-12H2,1-2H3/b15-9+/t13-,14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile has a molecular weight of 365.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 27368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).