(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C20H20N2O3S — CID 2277846

IUPAC(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1cccc(C)c1OCCOc1ccc(/C=C2/SC(N)=NC2=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-4-3-5-14(2)18(13)25-11-10-24-16-8-6-15(7-9-16)12-17-19(23)22-20(21)26-17/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23)/b17-12+
InChIKeyVRPFULSIMLTTCX-SFQUDFHCSA-N
MW368.46 g/mol
LogP3.69
Rot. Bonds6

About (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2277846) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2277846
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1cccc(C)c1OCCOc1ccc(/C=C2/SC(N)=NC2=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-4-3-5-14(2)18(13)25-11-10-24-16-8-6-15(7-9-16)12-17-19(23)22-20(21)26-17/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23)/b17-12+
InChIKeyVRPFULSIMLTTCX-SFQUDFHCSA-N
XLogP3.69
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.69
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

(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277937
2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2897088
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 2885436
2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895415
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
2-amino-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895390
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7303722
2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895832

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2277846) is (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1cccc(C)c1OCCOc1ccc(/C=C2/SC(N)=NC2=O)cc1.
What is the InChIKey of (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is VRPFULSIMLTTCX-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-4-3-5-14(2)18(13)25-11-10-24-16-8-6-15(7-9-16)12-17-19(23)22-20(21)26-17/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23)/b17-12+.
What are the key properties of (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 368.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2277846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).