(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one

C22H30N2O4S — CID 7377500

IUPAC(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H30N2O4S/c1-14(2)8-9-27-18-7-6-17(10-19(18)26-5)11-20-21(25)23-22(29-20)24-12-15(3)28-16(4)13-24/h6-7,10-11,14-16H,8-9,12-13H2,1-5H3/b20-11+/t15-,16-/m0/s1
InChIKeyDJCRMLYXXYCYKK-KJJXXWTESA-N
MW418.56 g/mol
LogP4.20
Rot. Bonds6

About (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 7377500) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID7377500
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H30N2O4S/c1-14(2)8-9-27-18-7-6-17(10-19(18)26-5)11-20-21(25)23-22(29-20)24-12-15(3)28-16(4)13-24/h6-7,10-11,14-16H,8-9,12-13H2,1-5H3/b20-11+/t15-,16-/m0/s1
InChIKeyDJCRMLYXXYCYKK-KJJXXWTESA-N
XLogP4.20
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7349052
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7349054
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 2131331
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7348823
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7348815
(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6562508
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4224801
(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 27866466
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7377362

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one (CID 7377500) is (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCCC(C)C.
What is the InChIKey of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is DJCRMLYXXYCYKK-KJJXXWTESA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-14(2)8-9-27-18-7-6-17(10-19(18)26-5)11-20-21(25)23-22(29-20)24-12-15(3)28-16(4)13-24/h6-7,10-11,14-16H,8-9,12-13H2,1-5H3/b20-11+/t15-,16-/m0/s1.
What are the key properties of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 418.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7377500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).