(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO4S — CID 2230683

IUPAC(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(OCCCOc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C21H21NO4S/c1-2-15-4-8-17(9-5-15)25-12-3-13-26-18-10-6-16(7-11-18)14-19-20(23)22-21(24)27-19/h4-11,14H,2-3,12-13H2,1H3,(H,22,23,24)/b19-14+
InChIKeyOKGMJIWPWKQOJJ-XMHGGMMESA-N
MW383.47 g/mol
LogP4.42
Rot. Bonds8

About (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2230683) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2230683
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(OCCCOc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C21H21NO4S/c1-2-15-4-8-17(9-5-15)25-12-3-13-26-18-10-6-16(7-11-18)14-19-20(23)22-21(24)27-19/h4-11,14H,2-3,12-13H2,1H3,(H,22,23,24)/b19-14+
InChIKeyOKGMJIWPWKQOJJ-XMHGGMMESA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Sklb-010
CID 5373936
(5E)-5-[4-(benzyloxy)benzylidene]-1,3-thiazolidine-2,4-dione
CID 5751075
5-(3-Methoxybenzylidene)thiazolidine-2,4-dione
CID 1243769
5-(3-Phenoxybenzylidene)thiazolidine-2,4-dione
CID 1350369
5-(4-Methoxybenzylidene)rhodanine
CID 2787034
5-(p-Methoxybenzylidene)rhodanine
CID 1241606
3-(2-Aminoethyl)-5-[(4-ethoxyphenyl)methylene]-2,4-thiazolidinedione
CID 3377241
(Z)-5-(4-ethoxybenzylidene)thiazolidine-2,4-dione
CID 5878179
(5Z)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6076476
(5Z)-5-{[4-(trifluoromethoxy)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
CID 25189322
5-[3-(Benzyloxy)-4-methoxybenzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1350270
(5E)-2-mercapto-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1241605

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2230683) is (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1ccc(OCCCOc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OKGMJIWPWKQOJJ-XMHGGMMESA-N. The full InChI is InChI=1S/C21H21NO4S/c1-2-15-4-8-17(9-5-15)25-12-3-13-26-18-10-6-16(7-11-18)14-19-20(23)22-21(24)27-19/h4-11,14H,2-3,12-13H2,1H3,(H,22,23,24)/b19-14+.
What are the key properties of (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 383.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2230683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).