3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H26N2O5S — CID 3600007

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OC
InChIInChI=1S/C21H26N2O5S/c1-3-28-17-12-15(8-9-16(17)27-2)13-18-20(25)23(21(26)29-18)14-19(24)22-10-6-4-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3
InChIKeyYTKTXMVOEADXFI-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.53
Rot. Bonds6

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3600007) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3600007
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OC
InChIInChI=1S/C21H26N2O5S/c1-3-28-17-12-15(8-9-16(17)27-2)13-18-20(25)23(21(26)29-18)14-19(24)22-10-6-4-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3
InChIKeyYTKTXMVOEADXFI-UHFFFAOYSA-N
XLogP3.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642822
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126379414
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643425
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3523240
4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126393718
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1254954
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642892
ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126391423

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3600007) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OC.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YTKTXMVOEADXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-28-17-12-15(8-9-16(17)27-2)13-18-20(25)23(21(26)29-18)14-19(24)22-10-6-4-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3600007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).