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

C19H16Cl2N2O2S — CID 4556179

IUPAC5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)SC1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H16Cl2N2O2S/c20-12-4-6-14(15(21)10-12)16-7-5-13(25-16)11-17-18(24)22-19(26-17)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2
InChIKeyKAJOMFIHBWQVPB-UHFFFAOYSA-N
MW407.32 g/mol
LogP5.71
Rot. Bonds2

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

5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 4556179) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID4556179
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Name5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)SC1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H16Cl2N2O2S/c20-12-4-6-14(15(21)10-12)16-7-5-13(25-16)11-17-18(24)22-19(26-17)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2
InChIKeyKAJOMFIHBWQVPB-UHFFFAOYSA-N
XLogP5.71
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 3491279
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6512023
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115810
(5Z)-2-(azepan-1-yl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 21234651
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4515954
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 7655270
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7494070
2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 4006570
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5089490
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 4556179) is 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)SC1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is KAJOMFIHBWQVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c20-12-4-6-14(15(21)10-12)16-7-5-13(25-16)11-17-18(24)22-19(26-17)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 407.32 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 4556179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).