(5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H18N2O6S — CID 58423304

IUPAC(5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(OCCCN2C(=O)c3ccccc3C2=O)c(/C=C2\SC(=O)NC2=O)c1
InChIInChI=1S/C22H18N2O6S/c1-29-14-7-8-17(13(11-14)12-18-19(25)23-22(28)31-18)30-10-4-9-24-20(26)15-5-2-3-6-16(15)21(24)27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,23,25,28)/b18-12-
InChIKeyRVXUHPZBLSVPOP-PDGQHHTCSA-N
MW438.46 g/mol
LogP3.08
Rot. Bonds7

About (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58423304) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58423304
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name(5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(OCCCN2C(=O)c3ccccc3C2=O)c(/C=C2\SC(=O)NC2=O)c1
InChIInChI=1S/C22H18N2O6S/c1-29-14-7-8-17(13(11-14)12-18-19(25)23-22(28)31-18)30-10-4-9-24-20(26)15-5-2-3-6-16(15)21(24)27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,23,25,28)/b18-12-
InChIKeyRVXUHPZBLSVPOP-PDGQHHTCSA-N
XLogP3.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.08
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58423304) is (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(OCCCN2C(=O)c3ccccc3C2=O)c(/C=C2\SC(=O)NC2=O)c1.
What is the InChIKey of (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RVXUHPZBLSVPOP-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-29-14-7-8-17(13(11-14)12-18-19(25)23-22(28)31-18)30-10-4-9-24-20(26)15-5-2-3-6-16(15)21(24)27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,23,25,28)/b18-12-.
What are the key properties of (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58423304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).