3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO6S — CID 2867317

IUPAC3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(N2C(=O)SC(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H21NO6S/c1-5-28-15-8-6-14(7-9-15)22-20(23)18(29-21(22)24)12-13-10-16(25-2)19(27-4)17(11-13)26-3/h6-12H,5H2,1-4H3
InChIKeyMQHWJUZPUCZGID-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.35
Rot. Bonds7

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

3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2867317) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2867317
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(N2C(=O)SC(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H21NO6S/c1-5-28-15-8-6-14(7-9-15)22-20(23)18(29-21(22)24)12-13-10-16(25-2)19(27-4)17(11-13)26-3/h6-12H,5H2,1-4H3
InChIKeyMQHWJUZPUCZGID-UHFFFAOYSA-N
XLogP4.35
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(4-methoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837419
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348512
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5E)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522900
(5Z)-3-(4-ethoxyphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18839726
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
(5Z)-3-(3-methylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836772
(5Z)-5-[(4-ethoxy-2-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 34056376
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840948
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196639
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837276

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2867317) is 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(N2C(=O)SC(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MQHWJUZPUCZGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-5-28-15-8-6-14(7-9-15)22-20(23)18(29-21(22)24)12-13-10-16(25-2)19(27-4)17(11-13)26-3/h6-12H,5H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2867317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).