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

C20H18ClNO3S3 — CID 2271010

IUPAC(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3S3/c1-22-19(23)18(28-20(22)26)12-13-3-8-16(17(11-13)24-2)25-9-10-27-15-6-4-14(21)5-7-15/h3-8,11-12H,9-10H2,1-2H3/b18-12-
InChIKeyBLQFFTMMGYCOEF-PDGQHHTCSA-N
MW452.02 g/mol
LogP5.35
Rot. Bonds7

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

(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2271010) has the molecular formula C20H18ClNO3S3 and a molecular weight of 452.02 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2271010
Molecular FormulaC20H18ClNO3S3
Molecular Weight452.02 g/mol
Exact Mass451.01
IUPAC Name(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3S3/c1-22-19(23)18(28-20(22)26)12-13-3-8-16(17(11-13)24-2)25-9-10-27-15-6-4-14(21)5-7-15/h3-8,11-12H,9-10H2,1-2H3/b18-12-
InChIKeyBLQFFTMMGYCOEF-PDGQHHTCSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4691417
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891004
5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891411
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773835
(5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 42531130
(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273259
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328545
(5E)-5-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271238
[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6178704
(5Z)-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278168

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2271010) is (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCSc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BLQFFTMMGYCOEF-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18ClNO3S3/c1-22-19(23)18(28-20(22)26)12-13-3-8-16(17(11-13)24-2)25-9-10-27-15-6-4-14(21)5-7-15/h3-8,11-12H,9-10H2,1-2H3/b18-12-.
What are the key properties of (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.02 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2271010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).