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

C19H17ClN2O4S — CID 2895675

IUPAC2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1ccccc1OCCOc1ccc(Cl)cc1C=C1SC(N)=NC1=O
InChIInChI=1S/C19H17ClN2O4S/c1-24-15-4-2-3-5-16(15)26-9-8-25-14-7-6-13(20)10-12(14)11-17-18(23)22-19(21)27-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)
InChIKeyQGXLDZJGLDCLFJ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.74
Rot. Bonds7

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

2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895675) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895675
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1ccccc1OCCOc1ccc(Cl)cc1C=C1SC(N)=NC1=O
InChIInChI=1S/C19H17ClN2O4S/c1-24-15-4-2-3-5-16(15)26-9-8-25-14-7-6-13(20)10-12(14)11-17-18(23)22-19(21)27-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23)
InChIKeyQGXLDZJGLDCLFJ-UHFFFAOYSA-N
XLogP3.74
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-amino-5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896218
(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 5350253
(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277643
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891004
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545
(5Z)-2-amino-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1224854
(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350313
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2895675) is 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is COc1ccccc1OCCOc1ccc(Cl)cc1C=C1SC(N)=NC1=O.
What is the InChIKey of 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is QGXLDZJGLDCLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-24-15-4-2-3-5-16(15)26-9-8-25-14-7-6-13(20)10-12(14)11-17-18(23)22-19(21)27-17/h2-7,10-11H,8-9H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 404.88 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).