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

C21H16Cl2N6OS2 — CID 17112294

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide
SMILESCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)nn12
InChIInChI=1S/C21H16Cl2N6OS2/c1-12-26-27-21-29(12)28-19(32-21)15-4-2-13(3-5-15)11-24-20(31)25-18(30)9-7-14-6-8-16(22)10-17(14)23/h2-10H,11H2,1H3,(H2,24,25,30,31)/b9-7+
InChIKeyXURBNCLIOZTAJA-VQHVLOKHSA-N
MW503.44 g/mol
LogP4.67
Rot. Bonds5

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

(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide (PubChem CID 17112294) has the molecular formula C21H16Cl2N6OS2 and a molecular weight of 503.44 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide
PubChem CID17112294
Molecular FormulaC21H16Cl2N6OS2
Molecular Weight503.44 g/mol
Exact Mass502.02
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide
SMILESCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)nn12
InChIInChI=1S/C21H16Cl2N6OS2/c1-12-26-27-21-29(12)28-19(32-21)15-4-2-13(3-5-15)11-24-20(31)25-18(30)9-7-14-6-8-16(22)10-17(14)23/h2-10H,11H2,1H3,(H2,24,25,30,31)/b9-7+
InChIKeyXURBNCLIOZTAJA-VQHVLOKHSA-N
XLogP4.67
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102939
5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314215
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
(E)-3-(4-chlorophenyl)-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17109864
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
CID 50811016
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide
CID 17113659
(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 17100610
2-(4-chlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 1293785
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 25239328

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide (CID 17112294) is (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide is Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)nn12.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The InChIKey is XURBNCLIOZTAJA-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H16Cl2N6OS2/c1-12-26-27-21-29(12)28-19(32-21)15-4-2-13(3-5-15)11-24-20(31)25-18(30)9-7-14-6-8-16(22)10-17(14)23/h2-10H,11H2,1H3,(H2,24,25,30,31)/b9-7+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide has a molecular weight of 503.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide is sourced from PubChem (CID 17112294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).