(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C16H17BrN2O3S — CID 1498167

IUPAC(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-2-22-13-4-3-11(9-12(13)17)10-14-15(20)18-16(23-14)19-5-7-21-8-6-19/h3-4,9-10H,2,5-8H2,1H3/b14-10-
InChIKeyXFIVOYLUFOZIOH-UVTDQMKNSA-N
MW397.29 g/mol
LogP3.15
Rot. Bonds3

About (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 1498167) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID1498167
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-2-22-13-4-3-11(9-12(13)17)10-14-15(20)18-16(23-14)19-5-7-21-8-6-19/h3-4,9-10H,2,5-8H2,1H3/b14-10-
InChIKeyXFIVOYLUFOZIOH-UVTDQMKNSA-N
XLogP3.15
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 71962423
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 671071
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1401714
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid
CID 6533108
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498168
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6218132
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230289
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1422423

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 1498167) is (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is CCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is XFIVOYLUFOZIOH-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-2-22-13-4-3-11(9-12(13)17)10-14-15(20)18-16(23-14)19-5-7-21-8-6-19/h3-4,9-10H,2,5-8H2,1H3/b14-10-.
What are the key properties of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 397.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 1498167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).