2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide

C24H14Cl2FN3O2S — CID 3393948

IUPAC2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2F)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C24H14Cl2FN3O2S/c25-16-5-7-20(26)14(9-16)11-18-13-29-24(33-18)30-23(31)15(12-28)10-17-6-8-22(32-17)19-3-1-2-4-21(19)27/h1-10,13H,11H2,(H,29,30,31)
InChIKeyDSXXOCDYORDMPX-UHFFFAOYSA-N
MW498.37 g/mol
LogP6.99
Rot. Bonds6

About 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide

2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3393948) has the molecular formula C24H14Cl2FN3O2S and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3393948
Molecular FormulaC24H14Cl2FN3O2S
Molecular Weight498.37 g/mol
Exact Mass497.02
IUPAC Name2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2F)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C24H14Cl2FN3O2S/c25-16-5-7-20(26)14(9-16)11-18-13-29-24(33-18)30-23(31)15(12-28)10-17-6-8-22(32-17)19-3-1-2-4-21(19)27/h1-10,13H,11H2,(H,29,30,31)
InChIKeyDSXXOCDYORDMPX-UHFFFAOYSA-N
XLogP6.99
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 3311815
2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 3311957
2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 3604573
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3642175
2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 3437496
(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2328068
(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2381741
(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328067
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328066
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 1194638
(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 6173447
butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2088571

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide (CID 3393948) is 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2ccccc2F)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DSXXOCDYORDMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2FN3O2S/c25-16-5-7-20(26)14(9-16)11-18-13-29-24(33-18)30-23(31)15(12-28)10-17-6-8-22(32-17)19-3-1-2-4-21(19)27/h1-10,13H,11H2,(H,29,30,31).
What are the key properties of 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide?
2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 498.37 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3393948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).