5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C19H17Cl2N3O2S — CID 3491279

IUPAC5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1
InChIInChI=1S/C19H17Cl2N3O2S/c1-23-6-8-24(9-7-23)19-22-18(25)17(27-19)11-13-3-5-16(26-13)14-4-2-12(20)10-15(14)21/h2-5,10-11H,6-9H2,1H3
InChIKeyLSWFKVZIBBUBLK-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.47
Rot. Bonds2

About 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 3491279) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID3491279
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1
InChIInChI=1S/C19H17Cl2N3O2S/c1-23-6-8-24(9-7-23)19-22-18(25)17(27-19)11-13-3-5-16(26-13)14-4-2-12(20)10-15(14)21/h2-5,10-11H,6-9H2,1H3
InChIKeyLSWFKVZIBBUBLK-UHFFFAOYSA-N
XLogP4.47
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4556179
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6512023
2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115810
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4515954
2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 7655270
2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3750262
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7494070
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5089490
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2905221
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
(5Z)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1345920

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 3491279) is 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1.
What is the InChIKey of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is LSWFKVZIBBUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-23-6-8-24(9-7-23)19-22-18(25)17(27-19)11-13-3-5-16(26-13)14-4-2-12(20)10-15(14)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 422.34 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 3491279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).