(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO2S3 — CID 126354377

IUPAC(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1Br
InChIInChI=1S/C20H18BrNO2S3/c1-3-9-24-17-8-7-13(10-16(17)21)11-18-19(23)22(20(25)27-18)14-5-4-6-15(12-14)26-2/h4-8,10-12H,3,9H2,1-2H3/b18-11-
InChIKeyOJODHMNSYZEPAZ-WQRHYEAKSA-N
MW480.47 g/mol
LogP6.37
Rot. Bonds6

About (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354377) has the molecular formula C20H18BrNO2S3 and a molecular weight of 480.47 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126354377
Molecular FormulaC20H18BrNO2S3
Molecular Weight480.47 g/mol
Exact Mass478.97
IUPAC Name(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1Br
InChIInChI=1S/C20H18BrNO2S3/c1-3-9-24-17-8-7-13(10-16(17)21)11-18-19(23)22(20(25)27-18)14-5-4-6-15(12-14)26-2/h4-8,10-12H,3,9H2,1-2H3/b18-11-
InChIKeyOJODHMNSYZEPAZ-WQRHYEAKSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 56.37
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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335169
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350496
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356411
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344731
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344505
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344284
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350345
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345522
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126336918
(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346177
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346237

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354377) is (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OJODHMNSYZEPAZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H18BrNO2S3/c1-3-9-24-17-8-7-13(10-16(17)21)11-18-19(23)22(20(25)27-18)14-5-4-6-15(12-14)26-2/h4-8,10-12H,3,9H2,1-2H3/b18-11-.
What are the key properties of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.47 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).