(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide

C14H10Cl2N4OS — CID 108752442

IUPAC(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1
InChIInChI=1S/C14H10Cl2N4OS/c1-2-3-12(21)17-13-18-14-20(19-13)11(7-22-14)9-5-4-8(15)6-10(9)16/h2-7H,1H3,(H,17,19,21)/b3-2+
InChIKeySNNACZZRVUVGQV-NSCUHMNNSA-N
MW353.23 g/mol
LogP4.28
Rot. Bonds3

About (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide

(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide (PubChem CID 108752442) has the molecular formula C14H10Cl2N4OS and a molecular weight of 353.23 g/mol. Its IUPAC name is (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide
PubChem CID108752442
Molecular FormulaC14H10Cl2N4OS
Molecular Weight353.23 g/mol
Exact Mass352.00
IUPAC Name(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1
InChIInChI=1S/C14H10Cl2N4OS/c1-2-3-12(21)17-13-18-14-20(19-13)11(7-22-14)9-5-4-8(15)6-10(9)16/h2-7H,1H3,(H,17,19,21)/b3-2+
InChIKeySNNACZZRVUVGQV-NSCUHMNNSA-N
XLogP4.28
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728630
3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728672
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiophene-2-carboxamide
CID 108728681
(E)-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108764870
2-(2,4-dichlorophenoxy)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752522
[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
CID 108728567
methyl 4-[(E)-3-[[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108742347
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-naphthalen-2-yloxybutanamide
CID 108752526
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728583
2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide
CID 108728603
2-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108742412
(E)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108752388

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide?
The IUPAC name of (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide (CID 108752442) is (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide is C/C=C/C(=O)Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1.
What is the InChIKey of (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide?
The InChIKey is SNNACZZRVUVGQV-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H10Cl2N4OS/c1-2-3-12(21)17-13-18-14-20(19-13)11(7-22-14)9-5-4-8(15)6-10(9)16/h2-7H,1H3,(H,17,19,21)/b3-2+.
What are the key properties of (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide?
(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide has a molecular weight of 353.23 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide is sourced from PubChem (CID 108752442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).