(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C14H14BrNO3S2 — CID 2234887

IUPAC(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2cc(Br)cc(OC)c2OC)C(=O)S1
InChIInChI=1S/C14H14BrNO3S2/c1-4-20-14-16-10(13(17)21-14)6-8-5-9(15)7-11(18-2)12(8)19-3/h5-7H,4H2,1-3H3/b10-6+
InChIKeyLMZVWLKLXQKFGB-UXBLZVDNSA-N
MW388.31 g/mol
LogP4.19
Rot. Bonds4

About (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2234887) has the molecular formula C14H14BrNO3S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2234887
Molecular FormulaC14H14BrNO3S2
Molecular Weight388.31 g/mol
Exact Mass386.96
IUPAC Name(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2cc(Br)cc(OC)c2OC)C(=O)S1
InChIInChI=1S/C14H14BrNO3S2/c1-4-20-14-16-10(13(17)21-14)6-8-5-9(15)7-11(18-2)12(8)19-3/h5-7H,4H2,1-3H3/b10-6+
InChIKeyLMZVWLKLXQKFGB-UXBLZVDNSA-N
XLogP4.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
CID 1310161
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230720
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2191535
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2182441
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2234887) is (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C/c2cc(Br)cc(OC)c2OC)C(=O)S1.
What is the InChIKey of (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is LMZVWLKLXQKFGB-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H14BrNO3S2/c1-4-20-14-16-10(13(17)21-14)6-8-5-9(15)7-11(18-2)12(8)19-3/h5-7H,4H2,1-3H3/b10-6+.
What are the key properties of (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 388.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2234887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).