3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C18H13ClN4O4S2 — CID 171332321

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C18H13ClN4O4S2/c1-2-29(25,26)18-22-17(28-23-18)21-16(24)12(10-20)9-14-7-8-15(27-14)11-3-5-13(19)6-4-11/h3-9H,2H2,1H3,(H,21,22,23,24)
InChIKeyQOANJZSOFFWERA-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.79
Rot. Bonds6

About 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332321) has the molecular formula C18H13ClN4O4S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID171332321
Molecular FormulaC18H13ClN4O4S2
Molecular Weight448.91 g/mol
Exact Mass448.01
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)cc3)o2)n1
InChIInChI=1S/C18H13ClN4O4S2/c1-2-29(25,26)18-22-17(28-23-18)21-16(24)12(10-20)9-14-7-8-15(27-14)11-3-5-13(19)6-4-11/h3-9H,2H2,1H3,(H,21,22,23,24)
InChIKeyQOANJZSOFFWERA-UHFFFAOYSA-N
XLogP3.79
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916158
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910252
(Z)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278
ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170910171
methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 171331777
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911223

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332321) is 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)cc3)o2)n1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is QOANJZSOFFWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S2/c1-2-29(25,26)18-22-17(28-23-18)21-16(24)12(10-20)9-14-7-8-15(27-14)11-3-5-13(19)6-4-11/h3-9H,2H2,1H3,(H,21,22,23,24).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 448.91 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).