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

C21H14ClNO2S — CID 1352038

IUPAC5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)S2)cc1
InChIInChI=1S/C21H14ClNO2S/c1-13-2-4-15(5-3-13)21-23-20(24)19(26-21)12-17-10-11-18(25-17)14-6-8-16(22)9-7-14/h2-12H,1H3
InChIKeyLPGJWJNAWXEBEP-UHFFFAOYSA-N
MW379.87 g/mol
LogP5.97
Rot. Bonds3

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

5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 1352038) has the molecular formula C21H14ClNO2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID1352038
Molecular FormulaC21H14ClNO2S
Molecular Weight379.87 g/mol
Exact Mass379.04
IUPAC Name5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)S2)cc1
InChIInChI=1S/C21H14ClNO2S/c1-13-2-4-15(5-3-13)21-23-20(24)19(26-21)12-17-10-11-18(25-17)14-6-8-16(22)9-7-14/h2-12H,1H3
InChIKeyLPGJWJNAWXEBEP-UHFFFAOYSA-N
XLogP5.97
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 5291266
(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2027541
ethyl 4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353774
ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353772
(5Z)-5-[(5-iodofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5377235
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089507
(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
CID 96884905
(5Z)-3-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6022754
2-amino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2853806
(5Z)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1345920
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 885675

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 1352038) is 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)S2)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is LPGJWJNAWXEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO2S/c1-13-2-4-15(5-3-13)21-23-20(24)19(26-21)12-17-10-11-18(25-17)14-6-8-16(22)9-7-14/h2-12H,1H3.
What are the key properties of 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 379.87 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 1352038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).