(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO5S — CID 2277908

IUPAC(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C21H21NO5S/c1-13-8-14(2)10-16(9-13)26-6-7-27-17-5-4-15(11-18(17)25-3)12-19-20(23)22-21(24)28-19/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,24)/b19-12+
InChIKeyJXHXFVNMEMRBCY-XDHOZWIPSA-N
MW399.47 g/mol
LogP4.09
Rot. Bonds7

About (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2277908) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2277908
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C21H21NO5S/c1-13-8-14(2)10-16(9-13)26-6-7-27-17-5-4-15(11-18(17)25-3)12-19-20(23)22-21(24)28-19/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,24)/b19-12+
InChIKeyJXHXFVNMEMRBCY-XDHOZWIPSA-N
XLogP4.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(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
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277736
(5Z)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277877
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896076
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959
(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634004
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895775
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870353
5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4009922

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2277908) is (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JXHXFVNMEMRBCY-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13-8-14(2)10-16(9-13)26-6-7-27-17-5-4-15(11-18(17)25-3)12-19-20(23)22-21(24)28-19/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,24)/b19-12+.
What are the key properties of (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2277908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).