(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

C20H15ClN6OS2 — CID 17109864

IUPAC(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
SMILESCc1nnc2sc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nn12
InChIInChI=1S/C20H15ClN6OS2/c1-12-24-25-20-27(12)26-18(30-20)14-3-2-4-16(11-14)22-19(29)23-17(28)10-7-13-5-8-15(21)9-6-13/h2-11H,1H3,(H2,22,23,28,29)/b10-7+
InChIKeyPDXIFGVPELYXDA-JXMROGBWSA-N
MW454.97 g/mol
LogP4.34
Rot. Bonds4

About (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

(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 (PubChem CID 17109864) has the molecular formula C20H15ClN6OS2 and a molecular weight of 454.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID17109864
Molecular FormulaC20H15ClN6OS2
Molecular Weight454.97 g/mol
Exact Mass454.04
IUPAC Name(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
SMILESCc1nnc2sc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nn12
InChIInChI=1S/C20H15ClN6OS2/c1-12-24-25-20-27(12)26-18(30-20)14-3-2-4-16(11-14)22-19(29)23-17(28)10-7-13-5-8-15(21)9-6-13/h2-11H,1H3,(H2,22,23,28,29)/b10-7+
InChIKeyPDXIFGVPELYXDA-JXMROGBWSA-N
XLogP4.34
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 54.34
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-(4-chlorophenyl)-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide with MolForge

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Related Compounds

5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3932323
N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4238649
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351
2-(2,4-dichlorophenoxy)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 5014969
3,6-dichloro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4257373
2,2,2-trifluoro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17334942
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
(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
5-(2,5-dichlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 5141690
2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 17103165
3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide
CID 4896661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nn12.
What is the InChIKey of (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?
The InChIKey is PDXIFGVPELYXDA-JXMROGBWSA-N. The full InChI is InChI=1S/C20H15ClN6OS2/c1-12-24-25-20-27(12)26-18(30-20)14-3-2-4-16(11-14)22-19(29)23-17(28)10-7-13-5-8-15(21)9-6-13/h2-11H,1H3,(H2,22,23,28,29)/b10-7+.
What are the key properties of (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?
(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 has a molecular weight of 454.97 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 17109864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).