(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

C17H18N2O4S — CID 7377362

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)C[C@H](C)O1
InChIInChI=1S/C17H18N2O4S/c1-10-7-19(8-11(2)23-10)17-18-16(20)15(24-17)6-12-3-4-13-14(5-12)22-9-21-13/h3-6,10-11H,7-9H2,1-2H3/b15-6-/t10-,11+
InChIKeyJPCXTVCADHLXRT-KAMWRSIZSA-N
MW346.41 g/mol
LogP2.49
Rot. Bonds1

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 7377362) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
PubChem CID7377362
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)C[C@H](C)O1
InChIInChI=1S/C17H18N2O4S/c1-10-7-19(8-11(2)23-10)17-18-16(20)15(24-17)6-12-3-4-13-14(5-12)22-9-21-13/h3-6,10-11H,7-9H2,1-2H3/b15-6-/t10-,11+
InChIKeyJPCXTVCADHLXRT-KAMWRSIZSA-N
XLogP2.49
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.49
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

(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)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 795209
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 611437
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 6936824
2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5100358
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6534763
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7373192
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7348823

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 7377362) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)C[C@H](C)O1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The InChIKey is JPCXTVCADHLXRT-KAMWRSIZSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-7-19(8-11(2)23-10)17-18-16(20)15(24-17)6-12-3-4-13-14(5-12)22-9-21-13/h3-6,10-11H,7-9H2,1-2H3/b15-6-/t10-,11+.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 346.41 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 7377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).