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

C18H22N2O4S — CID 46499596

IUPAC(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)c1OC
InChIInChI=1S/C18H22N2O4S/c1-11-9-20(10-12(2)24-11)18-19-17(21)15(25-18)8-13-6-5-7-14(22-3)16(13)23-4/h5-8,11-12H,9-10H2,1-4H3/b15-8-
InChIKeySHMHWMPRDAIDAB-NVNXTCNLSA-N
MW362.45 g/mol
LogP2.78
Rot. Bonds3

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

(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (PubChem CID 46499596) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
PubChem CID46499596
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)c1OC
InChIInChI=1S/C18H22N2O4S/c1-11-9-20(10-12(2)24-11)18-19-17(21)15(25-18)8-13-6-5-7-14(22-3)16(13)23-4/h5-8,11-12H,9-10H2,1-4H3/b15-8-
InChIKeySHMHWMPRDAIDAB-NVNXTCNLSA-N
XLogP2.78
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.78
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 (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (CID 46499596) is (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is COc1cccc(/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)c1OC.
What is the InChIKey of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
The InChIKey is SHMHWMPRDAIDAB-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-9-20(10-12(2)24-11)18-19-17(21)15(25-18)8-13-6-5-7-14(22-3)16(13)23-4/h5-8,11-12H,9-10H2,1-4H3/b15-8-.
What are the key properties of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 46499596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).