5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C24H23N3O6S — CID 3276294

IUPAC5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc2c1OCO2
InChIInChI=1S/C24H23N3O6S/c1-31-18-11-16(12-19-22(18)33-15-32-19)13-20-23(29)27(24(30)34-20)14-21(28)26-9-7-25(8-10-26)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3
InChIKeyRIDBIEDRBAXJDK-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.81
Rot. Bonds5

About 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3276294) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID3276294
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc2c1OCO2
InChIInChI=1S/C24H23N3O6S/c1-31-18-11-16(12-19-22(18)33-15-32-19)13-20-23(29)27(24(30)34-20)14-21(28)26-9-7-25(8-10-26)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3
InChIKeyRIDBIEDRBAXJDK-UHFFFAOYSA-N
XLogP2.81
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(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)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024612
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
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3968496
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126021035
(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
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027543
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126212560
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126017068
(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204844
5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 2930007

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 3276294) is 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc2c1OCO2.
What is the InChIKey of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RIDBIEDRBAXJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-31-18-11-16(12-19-22(18)33-15-32-19)13-20-23(29)27(24(30)34-20)14-21(28)26-9-7-25(8-10-26)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3.
What are the key properties of 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 481.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3276294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).