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

C16H18N2O4S — CID 2878536

IUPAC5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1ccc(OC)c(C=C2SC(N3CCOCC3)=NC2=O)c1
InChIInChI=1S/C16H18N2O4S/c1-20-12-3-4-13(21-2)11(9-12)10-14-15(19)17-16(23-14)18-5-7-22-8-6-18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyXATNLKUXKTUUDH-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.01
Rot. Bonds3

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

5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 2878536) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID2878536
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1ccc(OC)c(C=C2SC(N3CCOCC3)=NC2=O)c1
InChIInChI=1S/C16H18N2O4S/c1-20-12-3-4-13(21-2)11(9-12)10-14-15(19)17-16(23-14)18-5-7-22-8-6-18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyXATNLKUXKTUUDH-UHFFFAOYSA-N
XLogP2.01
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 2878536) is 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is COc1ccc(OC)c(C=C2SC(N3CCOCC3)=NC2=O)c1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is XATNLKUXKTUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-20-12-3-4-13(21-2)11(9-12)10-14-15(19)17-16(23-14)18-5-7-22-8-6-18/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 334.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 2878536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).