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

C15H16BrNO4S2 — CID 2911218

IUPAC5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)SC1=S
InChIInChI=1S/C15H16BrNO4S2/c1-19-5-4-17-14(18)12(23-15(17)22)8-9-6-10(16)13(21-3)11(7-9)20-2/h6-8H,4-5H2,1-3H3
InChIKeyZRLUBOPVHJVXMT-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.31
Rot. Bonds6

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

5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2911218) has the molecular formula C15H16BrNO4S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2911218
Molecular FormulaC15H16BrNO4S2
Molecular Weight418.33 g/mol
Exact Mass416.97
IUPAC Name5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)SC1=S
InChIInChI=1S/C15H16BrNO4S2/c1-19-5-4-17-14(18)12(23-15(17)22)8-9-6-10(16)13(21-3)11(7-9)20-2/h6-8H,4-5H2,1-3H3
InChIKeyZRLUBOPVHJVXMT-UHFFFAOYSA-N
XLogP3.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(2-methoxyethyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2913769
propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19183166
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198590
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746
methyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195890
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014822
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058755
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912896
ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196104
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339937

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2911218) is 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)SC1=S.
What is the InChIKey of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZRLUBOPVHJVXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S2/c1-19-5-4-17-14(18)12(23-15(17)22)8-9-6-10(16)13(21-3)11(7-9)20-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2911218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).