(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

C20H19ClN2O3S — CID 7494070

IUPAC(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)S2)C[C@H](C)O1
InChIInChI=1S/C20H19ClN2O3S/c1-12-10-23(11-13(2)25-12)20-22-19(24)18(27-20)9-14-7-8-17(26-14)15-5-3-4-6-16(15)21/h3-9,12-13H,10-11H2,1-2H3/b18-9+/t12-,13+
InChIKeyRRYSTCATLXOMHY-ZDDMZOBVSA-N
MW402.90 g/mol
LogP4.68
Rot. Bonds2

About (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 7494070) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
PubChem CID7494070
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)S2)C[C@H](C)O1
InChIInChI=1S/C20H19ClN2O3S/c1-12-10-23(11-13(2)25-12)20-22-19(24)18(27-20)9-14-7-8-17(26-14)15-5-3-4-6-16(15)21/h3-9,12-13H,10-11H2,1-2H3/b18-9+/t12-,13+
InChIKeyRRYSTCATLXOMHY-ZDDMZOBVSA-N
XLogP4.68
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.68
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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 44614899
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 51902396
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 51372327
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 6581579
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4556179
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-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7278105
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 3491279
(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)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 7494070) is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)S2)C[C@H](C)O1.
What is the InChIKey of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
The InChIKey is RRYSTCATLXOMHY-ZDDMZOBVSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12-10-23(11-13(2)25-12)20-22-19(24)18(27-20)9-14-7-8-17(26-14)15-5-3-4-6-16(15)21/h3-9,12-13H,10-11H2,1-2H3/b18-9+/t12-,13+.
What are the key properties of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 402.90 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 7494070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).