4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one

C20H17BrClNO3S2 — CID 2940520

IUPAC4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
SMILESCCOc1c(Br)cc(C=C2N=C(SCc3ccc(Cl)cc3)SC2=O)cc1OC
InChIInChI=1S/C20H17BrClNO3S2/c1-3-26-18-15(21)8-13(10-17(18)25-2)9-16-19(24)28-20(23-16)27-11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeySMKMXAXETCLONJ-UHFFFAOYSA-N
MW498.85 g/mol
LogP6.41
Rot. Bonds6

About 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one

4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one (PubChem CID 2940520) has the molecular formula C20H17BrClNO3S2 and a molecular weight of 498.85 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
PubChem CID2940520
Molecular FormulaC20H17BrClNO3S2
Molecular Weight498.85 g/mol
Exact Mass496.95
IUPAC Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
SMILESCCOc1c(Br)cc(C=C2N=C(SCc3ccc(Cl)cc3)SC2=O)cc1OC
InChIInChI=1S/C20H17BrClNO3S2/c1-3-26-18-15(21)8-13(10-17(18)25-2)9-16-19(24)28-20(23-16)27-11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeySMKMXAXETCLONJ-UHFFFAOYSA-N
XLogP6.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.41
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'}

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Related Compounds

[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
(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
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6176584
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940755
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673605
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one
CID 2191147
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
The IUPAC name of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one (CID 2940520) is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one.
What is the SMILES notation for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
The canonical SMILES for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one is CCOc1c(Br)cc(C=C2N=C(SCc3ccc(Cl)cc3)SC2=O)cc1OC.
What is the InChIKey of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
The InChIKey is SMKMXAXETCLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClNO3S2/c1-3-26-18-15(21)8-13(10-17(18)25-2)9-16-19(24)28-20(23-16)27-11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3.
What are the key properties of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one?
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one has a molecular weight of 498.85 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one is sourced from PubChem (CID 2940520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).