5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO4S2 — CID 2910970

IUPAC5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C20H18BrNO4S2/c1-3-26-17-8-13(15(21)10-16(17)23)9-18-19(24)22(20(27)28-18)11-12-4-6-14(25-2)7-5-12/h4-10,23H,3,11H2,1-2H3
InChIKeyJVFCIFGTHUNNJD-UHFFFAOYSA-N
MW480.41 g/mol
LogP4.96
Rot. Bonds6

About 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2910970) has the molecular formula C20H18BrNO4S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2910970
Molecular FormulaC20H18BrNO4S2
Molecular Weight480.41 g/mol
Exact Mass478.99
IUPAC Name5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C20H18BrNO4S2/c1-3-26-17-8-13(15(21)10-16(17)23)9-18-19(24)22(20(27)28-18)11-12-4-6-14(25-2)7-5-12/h4-10,23H,3,11H2,1-2H3
InChIKeyJVFCIFGTHUNNJD-UHFFFAOYSA-N
XLogP4.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
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

(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346613
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126346590
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911849
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329879
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912623
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057757
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340332
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171192
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
methyl 5-[[5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5184889
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126189509
(5Z)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126142934

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2910970) is 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(Br)cc1O.
What is the InChIKey of 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JVFCIFGTHUNNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4S2/c1-3-26-17-8-13(15(21)10-16(17)23)9-18-19(24)22(20(27)28-18)11-12-4-6-14(25-2)7-5-12/h4-10,23H,3,11H2,1-2H3.
What are the key properties of 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2910970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).