4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H24N2O6S — CID 126389232

IUPAC4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H24N2O6S/c28-22(26-12-4-1-5-13-26)15-27-23(29)21(34-25(27)32)14-19-6-2-3-7-20(19)33-16-17-8-10-18(11-9-17)24(30)31/h2-3,6-11,14H,1,4-5,12-13,15-16H2,(H,30,31)/b21-14-
InChIKeyDMFUTXSPFCDDCJ-STZFKDTASA-N
MW480.54 g/mol
LogP4.01
Rot. Bonds7

About 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126389232) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126389232
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H24N2O6S/c28-22(26-12-4-1-5-13-26)15-27-23(29)21(34-25(27)32)14-19-6-2-3-7-20(19)33-16-17-8-10-18(11-9-17)24(30)31/h2-3,6-11,14H,1,4-5,12-13,15-16H2,(H,30,31)/b21-14-
InChIKeyDMFUTXSPFCDDCJ-STZFKDTASA-N
XLogP4.01
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3634463
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 3646540
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4573015
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643190
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
2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 126206534
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129531
(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126388027
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126389232) is 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1.
What is the InChIKey of 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is DMFUTXSPFCDDCJ-STZFKDTASA-N. The full InChI is InChI=1S/C25H24N2O6S/c28-22(26-12-4-1-5-13-26)15-27-23(29)21(34-25(27)32)14-19-6-2-3-7-20(19)33-16-17-8-10-18(11-9-17)24(30)31/h2-3,6-11,14H,1,4-5,12-13,15-16H2,(H,30,31)/b21-14-.
What are the key properties of 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 480.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126389232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).