(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C23H30N2O5S — CID 126360522

IUPAC(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-4-12-30-18-7-6-17(13-19(18)29-5-2)14-20-22(27)25(23(28)31-20)15-21(26)24-10-8-16(3)9-11-24/h6-7,13-14,16H,4-5,8-12,15H2,1-3H3/b20-14-
InChIKeyBPJHNEHFVQCZHB-ZHZULCJRSA-N
MW446.57 g/mol
LogP4.17
Rot. Bonds8

About (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126360522) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126360522
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-4-12-30-18-7-6-17(13-19(18)29-5-2)14-20-22(27)25(23(28)31-20)15-21(26)24-10-8-16(3)9-11-24/h6-7,13-14,16H,4-5,8-12,15H2,1-3H3/b20-14-
InChIKeyBPJHNEHFVQCZHB-ZHZULCJRSA-N
XLogP4.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.17
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-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279466
(5Z)-5-[(4-butoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361152
(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 124550947
5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 3982363
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216294
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126352230
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281705
(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642822
methyl 2-[2-bromo-4-[(E)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126278464
ethyl 2-[4-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126352240
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643425

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126360522) is (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BPJHNEHFVQCZHB-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-12-30-18-7-6-17(13-19(18)29-5-2)14-20-22(27)25(23(28)31-20)15-21(26)24-10-8-16(3)9-11-24/h6-7,13-14,16H,4-5,8-12,15H2,1-3H3/b20-14-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 446.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126360522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).