(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

C23H15Cl2N5O2S — CID 17098716

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
SMILESCc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)nn12
InChIInChI=1S/C23H15Cl2N5O2S/c1-13-27-28-23-30(13)29-22(33-23)18-4-2-3-5-19(18)26-21(31)9-7-17-6-8-20(32-17)14-10-15(24)12-16(25)11-14/h2-12H,1H3,(H,26,31)/b9-7+
InChIKeyYYIMXEDXEIBBAQ-VQHVLOKHSA-N
MW496.38 g/mol
LogP6.38
Rot. Bonds5

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (PubChem CID 17098716) has the molecular formula C23H15Cl2N5O2S and a molecular weight of 496.38 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
PubChem CID17098716
Molecular FormulaC23H15Cl2N5O2S
Molecular Weight496.38 g/mol
Exact Mass495.03
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
SMILESCc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)nn12
InChIInChI=1S/C23H15Cl2N5O2S/c1-13-27-28-23-30(13)29-22(33-23)18-4-2-3-5-19(18)26-21(31)9-7-17-6-8-20(32-17)14-10-15(24)12-16(25)11-14/h2-12H,1H3,(H,26,31)/b9-7+
InChIKeyYYIMXEDXEIBBAQ-VQHVLOKHSA-N
XLogP6.38
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-(2-bromophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780629
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 2988650
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 22778031
3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide
CID 3989405
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 5114810
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 3325731
5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314306
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-hydroxyprop-2-enamide
CID 91678289
3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 4899275
6-[5-(2-chlorophenyl)-2-methylfuran-3-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18824062

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (CID 17098716) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)nn12.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
The InChIKey is YYIMXEDXEIBBAQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H15Cl2N5O2S/c1-13-27-28-23-30(13)29-22(33-23)18-4-2-3-5-19(18)26-21(31)9-7-17-6-8-20(32-17)14-10-15(24)12-16(25)11-14/h2-12H,1H3,(H,26,31)/b9-7+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide has a molecular weight of 496.38 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17098716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).