5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one

C16H17BrN2O2S — CID 611437

IUPAC5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
SMILESCC1CN(C2=NC(=O)C(=Cc3cccc(Br)c3)S2)CC(C)O1
InChIInChI=1S/C16H17BrN2O2S/c1-10-8-19(9-11(2)21-10)16-18-15(20)14(22-16)7-12-4-3-5-13(17)6-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLLFMTYDCNKDIDJ-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.53
Rot. Bonds1

About 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one

5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (PubChem CID 611437) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
PubChem CID611437
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
SMILESCC1CN(C2=NC(=O)C(=Cc3cccc(Br)c3)S2)CC(C)O1
InChIInChI=1S/C16H17BrN2O2S/c1-10-8-19(9-11(2)21-10)16-18-15(20)14(22-16)7-12-4-3-5-13(17)6-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLLFMTYDCNKDIDJ-UHFFFAOYSA-N
XLogP3.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7373192
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6534763
2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5100358
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6562508
(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
CID 1251386
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
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7348815
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7278105

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (CID 611437) is 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is CC1CN(C2=NC(=O)C(=Cc3cccc(Br)c3)S2)CC(C)O1.
What is the InChIKey of 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The InChIKey is LLFMTYDCNKDIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-10-8-19(9-11(2)21-10)16-18-15(20)14(22-16)7-12-4-3-5-13(17)6-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one has a molecular weight of 381.30 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 611437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).