2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one

C19H15Cl3N2O3S — CID 2895595

IUPAC2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3N2O3S/c1-2-26-15-6-10(7-16-18(25)24-19(23)28-16)5-14(22)17(15)27-9-11-3-4-12(20)8-13(11)21/h3-8H,2,9H2,1H3,(H2,23,24,25)
InChIKeyIGASRKHQDOHIRH-UHFFFAOYSA-N
MW457.77 g/mol
LogP5.55
Rot. Bonds6

About 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895595) has the molecular formula C19H15Cl3N2O3S and a molecular weight of 457.77 g/mol. Its IUPAC name is 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895595
Molecular FormulaC19H15Cl3N2O3S
Molecular Weight457.77 g/mol
Exact Mass455.99
IUPAC Name2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3N2O3S/c1-2-26-15-6-10(7-16-18(25)24-19(23)28-16)5-14(22)17(15)27-9-11-3-4-12(20)8-13(11)21/h3-8H,2,9H2,1H3,(H2,23,24,25)
InChIKeyIGASRKHQDOHIRH-UHFFFAOYSA-N
XLogP5.55
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 55.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350257
2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2872247
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 2174580
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851675
(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-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7376388
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
CID 1311319
(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 126087553
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895415
2-[(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126126841

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 2895595) is 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one is CCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is IGASRKHQDOHIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O3S/c1-2-26-15-6-10(7-16-18(25)24-19(23)28-16)5-14(22)17(15)27-9-11-3-4-12(20)8-13(11)21/h3-8H,2,9H2,1H3,(H2,23,24,25).
What are the key properties of 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 457.77 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).