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

C16H12ClNO2S2 — CID 885675

IUPAC4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=NC(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1
InChIInChI=1S/C16H12ClNO2S2/c1-2-21-16-18-13(15(19)22-16)9-12-7-8-14(20-12)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3
InChIKeyFYOVORPNCWBLQD-UHFFFAOYSA-N
MW349.86 g/mol
LogP5.32
Rot. Bonds3

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

4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 885675) has the molecular formula C16H12ClNO2S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID885675
Molecular FormulaC16H12ClNO2S2
Molecular Weight349.86 g/mol
Exact Mass349.00
IUPAC Name4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=NC(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1
InChIInChI=1S/C16H12ClNO2S2/c1-2-21-16-18-13(15(19)22-16)9-12-7-8-14(20-12)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3
InChIKeyFYOVORPNCWBLQD-UHFFFAOYSA-N
XLogP5.32
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 1335637
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 1352038
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672568
N-[(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 5291266
(4Z)-2-methylsulfanyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2234918
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3106319
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234851
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130635
(5Z)-3-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6022754
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2191535

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 885675) is 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=NC(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is FYOVORPNCWBLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S2/c1-2-21-16-18-13(15(19)22-16)9-12-7-8-14(20-12)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3.
What are the key properties of 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 349.86 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 885675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).