(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H24ClNO5S2 — CID 46498444

IUPAC(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCCOCCOc1ccc(C)c(C)c1
InChIInChI=1S/C23H24ClNO5S2/c1-14-4-5-17(10-15(14)2)29-8-6-28-7-9-30-21-18(24)11-16(12-19(21)27-3)13-20-22(26)25-23(31)32-20/h4-5,10-13H,6-9H2,1-3H3,(H,25,26,31)/b20-13+
InChIKeyVYXLSGMZRBDOAK-DEDYPNTBSA-N
MW494.03 g/mol
LogP4.93
Rot. Bonds10

About (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46498444) has the molecular formula C23H24ClNO5S2 and a molecular weight of 494.03 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID46498444
Molecular FormulaC23H24ClNO5S2
Molecular Weight494.03 g/mol
Exact Mass493.08
IUPAC Name(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCCOCCOc1ccc(C)c(C)c1
InChIInChI=1S/C23H24ClNO5S2/c1-14-4-5-17(10-15(14)2)29-8-6-28-7-9-30-21-18(24)11-16(12-19(21)27-3)13-20-22(26)25-23(31)32-20/h4-5,10-13H,6-9H2,1-3H3,(H,25,26,31)/b20-13+
InChIKeyVYXLSGMZRBDOAK-DEDYPNTBSA-N
XLogP4.93
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.03
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3365566
(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226751
(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230636
5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907356
(5Z)-5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234797
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 29057533
(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6075921
(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792410
(5Z)-5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2278524
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2896258
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46498444) is (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCCOCCOc1ccc(C)c(C)c1.
What is the InChIKey of (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VYXLSGMZRBDOAK-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H24ClNO5S2/c1-14-4-5-17(10-15(14)2)29-8-6-28-7-9-30-21-18(24)11-16(12-19(21)27-3)13-20-22(26)25-23(31)32-20/h4-5,10-13H,6-9H2,1-3H3,(H,25,26,31)/b20-13+.
What are the key properties of (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 494.03 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46498444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).