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

C21H22N2O3S — CID 2895832

IUPAC2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCc1cc(C)cc(OCCOc2cccc(C=C3SC(N)=NC3=O)c2)c1
InChIInChI=1S/C21H22N2O3S/c1-3-15-9-14(2)10-18(11-15)26-8-7-25-17-6-4-5-16(12-17)13-19-20(24)23-21(22)27-19/h4-6,9-13H,3,7-8H2,1-2H3,(H2,22,23,24)
InChIKeyAWXSZRQXIDHTRM-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.94
Rot. Bonds7

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

2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895832) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895832
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCc1cc(C)cc(OCCOc2cccc(C=C3SC(N)=NC3=O)c2)c1
InChIInChI=1S/C21H22N2O3S/c1-3-15-9-14(2)10-18(11-15)26-8-7-25-17-6-4-5-16(12-17)13-19-20(24)23-21(22)27-19/h4-6,9-13H,3,7-8H2,1-2H3,(H2,22,23,24)
InChIKeyAWXSZRQXIDHTRM-UHFFFAOYSA-N
XLogP3.94
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7303722
2-amino-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895645
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851665
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
(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
2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896049
2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895575

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2895832) is 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is CCc1cc(C)cc(OCCOc2cccc(C=C3SC(N)=NC3=O)c2)c1.
What is the InChIKey of 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is AWXSZRQXIDHTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-15-9-14(2)10-18(11-15)26-8-7-25-17-6-4-5-16(12-17)13-19-20(24)23-21(22)27-19/h4-6,9-13H,3,7-8H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 382.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).