(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C19H17N3O6S — CID 1423669

IUPAC(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)o1
InChIInChI=1S/C19H17N3O6S/c1-26-16-10-12(22(24)25)2-4-14(16)15-5-3-13(28-15)11-17-18(23)20-19(29-17)21-6-8-27-9-7-21/h2-5,10-11H,6-9H2,1H3/b17-11+
InChIKeyZPLXWLKSXXWCGF-GZTJUZNOSA-N
MW415.43 g/mol
LogP3.17
Rot. Bonds4

About (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 1423669) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID1423669
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)o1
InChIInChI=1S/C19H17N3O6S/c1-26-16-10-12(22(24)25)2-4-14(16)15-5-3-13(28-15)11-17-18(23)20-19(29-17)21-6-8-27-9-7-21/h2-5,10-11H,6-9H2,1H3/b17-11+
InChIKeyZPLXWLKSXXWCGF-GZTJUZNOSA-N
XLogP3.17
TPSA107.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4515954
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
(5Z)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1345920
N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6115145
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 7655270
2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115790
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665006
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643272
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372174
(6Z)-5-imino-6-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349755

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 1423669) is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)o1.
What is the InChIKey of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is ZPLXWLKSXXWCGF-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-26-16-10-12(22(24)25)2-4-14(16)15-5-3-13(28-15)11-17-18(23)20-19(29-17)21-6-8-27-9-7-21/h2-5,10-11H,6-9H2,1H3/b17-11+.
What are the key properties of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 415.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 1423669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).