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

C24H13Cl4N3O2S — CID 3311815

IUPAC2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C24H13Cl4N3O2S/c25-15-1-4-20(27)13(7-15)9-18-12-30-24(34-18)31-23(32)14(11-29)8-17-3-6-22(33-17)19-10-16(26)2-5-21(19)28/h1-8,10,12H,9H2,(H,30,31,32)
InChIKeyIIVWVCHARFGGPV-UHFFFAOYSA-N
MW549.27 g/mol
LogP8.15
Rot. Bonds6

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

2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3311815) has the molecular formula C24H13Cl4N3O2S and a molecular weight of 549.27 g/mol. Its IUPAC name is 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID3311815
Molecular FormulaC24H13Cl4N3O2S
Molecular Weight549.27 g/mol
Exact Mass546.95
IUPAC Name2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C24H13Cl4N3O2S/c25-15-1-4-20(27)13(7-15)9-18-12-30-24(34-18)31-23(32)14(11-29)8-17-3-6-22(33-17)19-10-16(26)2-5-21(19)28/h1-8,10,12H,9H2,(H,30,31,32)
InChIKeyIIVWVCHARFGGPV-UHFFFAOYSA-N
XLogP8.15
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.27
LogP ≤ 58.15
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-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide
CID 3393948
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-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 3311957
(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
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)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328066
(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328067
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863483
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 6173447
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5201922

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 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) is 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is IIVWVCHARFGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl4N3O2S/c25-15-1-4-20(27)13(7-15)9-18-12-30-24(34-18)31-23(32)14(11-29)8-17-3-6-22(33-17)19-10-16(26)2-5-21(19)28/h1-8,10,12H,9H2,(H,30,31,32).
What are the key properties of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 549.27 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3311815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).