N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C24H14BrCl2N3O2S — CID 3642175

IUPACN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C24H14BrCl2N3O2S/c25-16-3-1-14(2-4-16)9-19-13-29-24(33-19)30-23(31)15(12-28)10-18-6-8-22(32-18)20-11-17(26)5-7-21(20)27/h1-8,10-11,13H,9H2,(H,29,30,31)
InChIKeyKZPWZQOSNJFRTP-UHFFFAOYSA-N
MW559.27 g/mol
LogP7.61
Rot. Bonds6

About N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3642175) has the molecular formula C24H14BrCl2N3O2S and a molecular weight of 559.27 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3642175
Molecular FormulaC24H14BrCl2N3O2S
Molecular Weight559.27 g/mol
Exact Mass556.94
IUPAC NameN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C24H14BrCl2N3O2S/c25-16-3-1-14(2-4-16)9-19-13-29-24(33-19)30-23(31)15(12-28)10-18-6-8-22(32-18)20-11-17(26)5-7-21(20)27/h1-8,10-11,13H,9H2,(H,29,30,31)
InChIKeyKZPWZQOSNJFRTP-UHFFFAOYSA-N
XLogP7.61
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.27
LogP ≤ 57.61
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-(2-fluorophenyl)furan-2-yl]prop-2-enamide
CID 3393948
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7897820
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 2063047
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
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
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5201922
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
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
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 1190845
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 4047095

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of 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) is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is KZPWZQOSNJFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrCl2N3O2S/c25-16-3-1-14(2-4-16)9-19-13-29-24(33-19)30-23(31)15(12-28)10-18-6-8-22(32-18)20-11-17(26)5-7-21(20)27/h1-8,10-11,13H,9H2,(H,29,30,31).
What are the key properties of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 559.27 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3642175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).