(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione

C26H31N3O3S — CID 16648477

IUPAC(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(C)c3)CC2)C1=O
InChIInChI=1S/C26H31N3O3S/c1-3-4-16-32-23-11-6-5-9-21(23)18-24-25(30)29(26(31)33-24)19-27-12-14-28(15-13-27)22-10-7-8-20(2)17-22/h5-11,17-18H,3-4,12-16,19H2,1-2H3/b24-18+
InChIKeyLJLSVOANZRQXHB-HKOYGPOVSA-N
MW465.62 g/mol
LogP4.99
Rot. Bonds8

About (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 16648477) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID16648477
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(C)c3)CC2)C1=O
InChIInChI=1S/C26H31N3O3S/c1-3-4-16-32-23-11-6-5-9-21(23)18-24-25(30)29(26(31)33-24)19-27-12-14-28(15-13-27)22-10-7-8-20(2)17-22/h5-11,17-18H,3-4,12-16,19H2,1-2H3/b24-18+
InChIKeyLJLSVOANZRQXHB-HKOYGPOVSA-N
XLogP4.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060806
5-[(2-butoxyphenyl)methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904836
3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1235744
(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6070857
(5E)-5-[(2-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1204596
(5E)-5-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412
(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 16648555
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2177958
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126344959
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184081
5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3855259

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 16648477) is (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione is CCCCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(C)c3)CC2)C1=O.
What is the InChIKey of (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LJLSVOANZRQXHB-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-3-4-16-32-23-11-6-5-9-21(23)18-24-25(30)29(26(31)33-24)19-27-12-14-28(15-13-27)22-10-7-8-20(2)17-22/h5-11,17-18H,3-4,12-16,19H2,1-2H3/b24-18+.
What are the key properties of (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 465.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).