(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14BrNO4S2 — CID 126340375

IUPAC(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1Br
InChIInChI=1S/C19H14BrNO4S2/c1-2-23-14-5-3-11(7-13(14)20)8-17-18(22)21(19(26)27-17)12-4-6-15-16(9-12)25-10-24-15/h3-9H,2,10H2,1H3/b17-8-
InChIKeyWFTFAGRIUYRWIG-IUXPMGMMSA-N
MW464.36 g/mol
LogP4.98
Rot. Bonds4

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126340375) has the molecular formula C19H14BrNO4S2 and a molecular weight of 464.36 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126340375
Molecular FormulaC19H14BrNO4S2
Molecular Weight464.36 g/mol
Exact Mass462.95
IUPAC Name(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1Br
InChIInChI=1S/C19H14BrNO4S2/c1-2-23-14-5-3-11(7-13(14)20)8-17-18(22)21(19(26)27-17)12-4-6-15-16(9-12)25-10-24-15/h3-9H,2,10H2,1H3/b17-8-
InChIKeyWFTFAGRIUYRWIG-IUXPMGMMSA-N
XLogP4.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.98
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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301
methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
CID 126338521
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358139
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351211
ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345002
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345373
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772573
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346174
2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 126355462
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3284061

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126340375) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1Br.
What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WFTFAGRIUYRWIG-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H14BrNO4S2/c1-2-23-14-5-3-11(7-13(14)20)8-17-18(22)21(19(26)27-17)12-4-6-15-16(9-12)25-10-24-15/h3-9H,2,10H2,1H3/b17-8-.
What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.36 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126340375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).