2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C21H22N2O5S — CID 2895575

IUPAC2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(C=C2SC(N)=NC2=O)ccc1OCCOc1cccc(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-3-26-18-11-14(12-19-20(24)23-21(22)29-19)7-8-17(18)28-10-9-27-16-6-4-5-15(13-16)25-2/h4-8,11-13H,3,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyUOMODCRGSMXZRP-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.48
Rot. Bonds9

About 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895575) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895575
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(C=C2SC(N)=NC2=O)ccc1OCCOc1cccc(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-3-26-18-11-14(12-19-20(24)23-21(22)29-19)7-8-17(18)28-10-9-27-16-6-4-5-15(13-16)25-2/h4-8,11-13H,3,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyUOMODCRGSMXZRP-UHFFFAOYSA-N
XLogP3.48
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350313
2-amino-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895645
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
(5Z)-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6144096
ethyl 2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 16634310
5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906828
5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3874166
(5Z)-2-amino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 96867367
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3574561
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2895575) is 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is CCOc1cc(C=C2SC(N)=NC2=O)ccc1OCCOc1cccc(OC)c1.
What is the InChIKey of 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is UOMODCRGSMXZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-26-18-11-14(12-19-20(24)23-21(22)29-19)7-8-17(18)28-10-9-27-16-6-4-5-15(13-16)25-2/h4-8,11-13H,3,9-10H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 414.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).