(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO2S3 — CID 2273259

IUPAC(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(SCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1
InChIInChI=1S/C20H19NO2S3/c1-14-3-9-17(10-4-14)25-12-11-23-16-7-5-15(6-8-16)13-18-19(22)21(2)20(24)26-18/h3-10,13H,11-12H2,1-2H3/b18-13-
InChIKeyDFINMYXGUYBUHJ-AQTBWJFISA-N
MW401.58 g/mol
LogP5.00
Rot. Bonds6

About (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2273259) has the molecular formula C20H19NO2S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2273259
Molecular FormulaC20H19NO2S3
Molecular Weight401.58 g/mol
Exact Mass401.06
IUPAC Name(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(SCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1
InChIInChI=1S/C20H19NO2S3/c1-14-3-9-17(10-4-14)25-12-11-23-16-7-5-15(6-8-16)13-18-19(22)21(2)20(24)26-18/h3-10,13H,11-12H2,1-2H3/b18-13-
InChIKeyDFINMYXGUYBUHJ-AQTBWJFISA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498387
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
3-methyl-5-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905272
5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4024334
(5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498404
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
(5E)-3-methyl-5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271061
(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271010
methyl 2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 44615946

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2273259) is (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(SCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1.
What is the InChIKey of (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DFINMYXGUYBUHJ-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19NO2S3/c1-14-3-9-17(10-4-14)25-12-11-23-16-7-5-15(6-8-16)13-18-19(22)21(2)20(24)26-18/h3-10,13H,11-12H2,1-2H3/b18-13-.
What are the key properties of (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2273259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).