(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C26H25N3O5S — CID 11840398

IUPAC(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-3-15-34-21-10-9-19(16-22(21)33-2)17-23-25(31)29(26(32)35-23)18-24(30)28-13-11-27(12-14-28)20-7-5-4-6-8-20/h1,4-10,16-17H,11-15,18H2,2H3/b23-17+
InChIKeyNPGKYGXKDPVAAR-HAVVHWLPSA-N
MW491.57 g/mol
LogP3.09
Rot. Bonds7

About (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 11840398) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID11840398
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-3-15-34-21-10-9-19(16-22(21)33-2)17-23-25(31)29(26(32)35-23)18-24(30)28-13-11-27(12-14-28)20-7-5-4-6-8-20/h1,4-10,16-17H,11-15,18H2,2H3/b23-17+
InChIKeyNPGKYGXKDPVAAR-HAVVHWLPSA-N
XLogP3.09
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665855
5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 3982363
(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
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1233616
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019540
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126018185
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126020189
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126205290
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664145
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 11840398) is (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NPGKYGXKDPVAAR-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-3-15-34-21-10-9-19(16-22(21)33-2)17-23-25(31)29(26(32)35-23)18-24(30)28-13-11-27(12-14-28)20-7-5-4-6-8-20/h1,4-10,16-17H,11-15,18H2,2H3/b23-17+.
What are the key properties of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 491.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11840398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).