(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15Cl2NO2S2 — CID 126334994

IUPAC(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C19H15Cl2NO2S2/c1-2-9-24-14-6-3-12(4-7-14)10-17-18(23)22(19(25)26-17)16-8-5-13(20)11-15(16)21/h3-8,10-11H,2,9H2,1H3/b17-10+
InChIKeyBKYAZKIRJLXQSL-LICLKQGHSA-N
MW424.37 g/mol
LogP6.19
Rot. Bonds5

About (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334994) has the molecular formula C19H15Cl2NO2S2 and a molecular weight of 424.37 g/mol. Its IUPAC name is (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126334994
Molecular FormulaC19H15Cl2NO2S2
Molecular Weight424.37 g/mol
Exact Mass422.99
IUPAC Name(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C19H15Cl2NO2S2/c1-2-9-24-14-6-3-12(4-7-14)10-17-18(23)22(19(25)26-17)16-8-5-13(20)11-15(16)21/h3-8,10-11H,2,9H2,1H3/b17-10+
InChIKeyBKYAZKIRJLXQSL-LICLKQGHSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902605
3-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3925481
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719850
(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
3-(2,4-dimethylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3847050
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650530
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873251
2-[4-[[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2924268
methyl 2-[2-bromo-4-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126354043
3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3990116

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334994) is (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BKYAZKIRJLXQSL-LICLKQGHSA-N. The full InChI is InChI=1S/C19H15Cl2NO2S2/c1-2-9-24-14-6-3-12(4-7-14)10-17-18(23)22(19(25)26-17)16-8-5-13(20)11-15(16)21/h3-8,10-11H,2,9H2,1H3/b17-10+.
What are the key properties of (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.37 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).