5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C15H17N3O3S — CID 76782287

IUPAC5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(C=C2SC(=O)NC2=O)c1N1CCNCC1
InChIInChI=1S/C15H17N3O3S/c1-21-11-4-2-3-10(9-12-14(19)17-15(20)22-12)13(11)18-7-5-16-6-8-18/h2-4,9,16H,5-8H2,1H3,(H,17,19,20)
InChIKeySCTWTNBCOWVWAR-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.43
Rot. Bonds3

About 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76782287) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76782287
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(C=C2SC(=O)NC2=O)c1N1CCNCC1
InChIInChI=1S/C15H17N3O3S/c1-21-11-4-2-3-10(9-12-14(19)17-15(20)22-12)13(11)18-7-5-16-6-8-18/h2-4,9,16H,5-8H2,1H3,(H,17,19,20)
InChIKeySCTWTNBCOWVWAR-UHFFFAOYSA-N
XLogP1.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90837457
(5Z)-5-[[3-cyclobutyloxy-2-[(3R)-3-methylpiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920451
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609479
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 75137248
(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89110304
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[(2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 89110146
(5E)-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1490858
5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782216
(5E)-5-[(2-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243788

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 76782287) is 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(C=C2SC(=O)NC2=O)c1N1CCNCC1.
What is the InChIKey of 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SCTWTNBCOWVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-21-11-4-2-3-10(9-12-14(19)17-15(20)22-12)13(11)18-7-5-16-6-8-18/h2-4,9,16H,5-8H2,1H3,(H,17,19,20).
What are the key properties of 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 319.39 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76782287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).