(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H25NO5S — CID 2230499

IUPAC(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1cccc(C)c1C
InChIInChI=1S/C23H25NO5S/c1-4-27-20-13-17(14-21-22(25)24-23(26)30-21)9-10-19(20)29-12-6-11-28-18-8-5-7-15(2)16(18)3/h5,7-10,13-14H,4,6,11-12H2,1-3H3,(H,24,25,26)/b21-14-
InChIKeyKAXXROGPPJOLMQ-STZFKDTASA-N
MW427.52 g/mol
LogP4.87
Rot. Bonds9

About (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2230499) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2230499
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1cccc(C)c1C
InChIInChI=1S/C23H25NO5S/c1-4-27-20-13-17(14-21-22(25)24-23(26)30-21)9-10-19(20)29-12-6-11-28-18-8-5-7-15(2)16(18)3/h5,7-10,13-14H,4,6,11-12H2,1-3H3,(H,24,25,26)/b21-14-
InChIKeyKAXXROGPPJOLMQ-STZFKDTASA-N
XLogP4.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.87
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

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5E)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234810
5-[[4-[3-(2-chlorophenoxy)propoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907266
5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906828
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
(5Z)-5-[[3-ethoxy-4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 24827530
5-[[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906717
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 123616506
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871837
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135481643

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2230499) is (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1cccc(C)c1C.
What is the InChIKey of (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KAXXROGPPJOLMQ-STZFKDTASA-N. The full InChI is InChI=1S/C23H25NO5S/c1-4-27-20-13-17(14-21-22(25)24-23(26)30-21)9-10-19(20)29-12-6-11-28-18-8-5-7-15(2)16(18)3/h5,7-10,13-14H,4,6,11-12H2,1-3H3,(H,24,25,26)/b21-14-.
What are the key properties of (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2230499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).