(5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO6S — CID 2230478

IUPAC(5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1OCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIInChI=1S/C21H21NO6S/c1-25-15-6-3-4-7-16(15)27-10-5-11-28-17-9-8-14(12-18(17)26-2)13-19-20(23)22-21(24)29-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,24)/b19-13-
InChIKeyQPEFLXIIGMEIOY-UYRXBGFRSA-N
MW415.47 g/mol
LogP3.88
Rot. Bonds9

About (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2230478) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2230478
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1OCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIInChI=1S/C21H21NO6S/c1-25-15-6-3-4-7-16(15)27-10-5-11-28-17-9-8-14(12-18(17)26-2)13-19-20(23)22-21(24)29-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,24)/b19-13-
InChIKeyQPEFLXIIGMEIOY-UYRXBGFRSA-N
XLogP3.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2230478) is (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OC.
What is the InChIKey of (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QPEFLXIIGMEIOY-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-25-15-6-3-4-7-16(15)27-10-5-11-28-17-9-8-14(12-18(17)26-2)13-19-20(23)22-21(24)29-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,24)/b19-13-.
What are the key properties of (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.47 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2230478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).