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

C20H19ClN2O5S — CID 2895415

IUPAC2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(OCCOc2c(Cl)cc(C=C3SC(N)=NC3=O)cc2OC)cc1
InChIInChI=1S/C20H19ClN2O5S/c1-25-13-3-5-14(6-4-13)27-7-8-28-18-15(21)9-12(10-16(18)26-2)11-17-19(24)23-20(22)29-17/h3-6,9-11H,7-8H2,1-2H3,(H2,22,23,24)
InChIKeyYGUSKYFTMSHLDN-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.74
Rot. Bonds8

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

2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895415) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895415
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(OCCOc2c(Cl)cc(C=C3SC(N)=NC3=O)cc2OC)cc1
InChIInChI=1S/C20H19ClN2O5S/c1-25-13-3-5-14(6-4-13)27-7-8-28-18-15(21)9-12(10-16(18)26-2)11-17-19(24)23-20(22)29-17/h3-6,9-11H,7-8H2,1-2H3,(H2,22,23,24)
InChIKeyYGUSKYFTMSHLDN-UHFFFAOYSA-N
XLogP3.74
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.74
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-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851675
2-amino-5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896218
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 56727021
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226751
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 6057768
(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277846
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2895415) is 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is COc1ccc(OCCOc2c(Cl)cc(C=C3SC(N)=NC3=O)cc2OC)cc1.
What is the InChIKey of 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is YGUSKYFTMSHLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-25-13-3-5-14(6-4-13)27-7-8-28-18-15(21)9-12(10-16(18)26-2)11-17-19(24)23-20(22)29-17/h3-6,9-11H,7-8H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 434.90 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).