5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14BrNO3S2 — CID 1206926

IUPAC5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(OC)c(OC)cc2Br)SC1=S
InChIInChI=1S/C14H14BrNO3S2/c1-4-16-13(17)12(21-14(16)20)6-8-5-10(18-2)11(19-3)7-9(8)15/h5-7H,4H2,1-3H3
InChIKeyYEHVQTKYNVUELF-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.69
Rot. Bonds4

About 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1206926) has the molecular formula C14H14BrNO3S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1206926
Molecular FormulaC14H14BrNO3S2
Molecular Weight388.31 g/mol
Exact Mass386.96
IUPAC Name5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(OC)c(OC)cc2Br)SC1=S
InChIInChI=1S/C14H14BrNO3S2/c1-4-16-13(17)12(21-14(16)20)6-8-5-10(18-2)11(19-3)7-9(8)15/h5-7H,4H2,1-3H3
InChIKeyYEHVQTKYNVUELF-UHFFFAOYSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
(5Z)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387284
5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3875145
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
methyl 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126102965
(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821300
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044456
(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126046060
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
(5Z)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391406
2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126382973

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1206926) is 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cc(OC)c(OC)cc2Br)SC1=S.
What is the InChIKey of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YEHVQTKYNVUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S2/c1-4-16-13(17)12(21-14(16)20)6-8-5-10(18-2)11(19-3)7-9(8)15/h5-7H,4H2,1-3H3.
What are the key properties of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1206926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).