(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C20H18ClNO3S2 — CID 2298196

IUPAC(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)S1
InChIInChI=1S/C20H18ClNO3S2/c1-3-26-20-22-16(19(23)27-20)10-14-9-15(21)18(17(11-14)24-2)25-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b16-10+
InChIKeyXPYQTGOASYETQQ-MHWRWJLKSA-N
MW419.96 g/mol
LogP5.65
Rot. Bonds6

About (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2298196) has the molecular formula C20H18ClNO3S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2298196
Molecular FormulaC20H18ClNO3S2
Molecular Weight419.96 g/mol
Exact Mass419.04
IUPAC Name(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)S1
InChIInChI=1S/C20H18ClNO3S2/c1-3-26-20-22-16(19(23)27-20)10-14-9-15(21)18(17(11-14)24-2)25-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b16-10+
InChIKeyXPYQTGOASYETQQ-MHWRWJLKSA-N
XLogP5.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one with MolForge

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Related Compounds

(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234975
(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230438
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599440
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
(5E)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126245208
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663663

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2298196) is (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)S1.
What is the InChIKey of (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is XPYQTGOASYETQQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18ClNO3S2/c1-3-26-20-22-16(19(23)27-20)10-14-9-15(21)18(17(11-14)24-2)25-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b16-10+.
What are the key properties of (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 419.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2298196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).