[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate

C19H12Cl2N4O3S — CID 108728567

IUPAC[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3scc(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIInChI=1S/C19H12Cl2N4O3S/c1-10(26)28-13-5-2-11(3-6-13)17(27)22-18-23-19-25(24-18)16(9-29-19)14-7-4-12(20)8-15(14)21/h2-9H,1H3,(H,22,24,27)
InChIKeyUQVHMDNQBGCCGC-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.94
Rot. Bonds4

About [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate

[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 108728567) has the molecular formula C19H12Cl2N4O3S and a molecular weight of 447.30 g/mol. Its IUPAC name is [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID108728567
Molecular FormulaC19H12Cl2N4O3S
Molecular Weight447.30 g/mol
Exact Mass446.00
IUPAC Name[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3scc(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIInChI=1S/C19H12Cl2N4O3S/c1-10(26)28-13-5-2-11(3-6-13)17(27)22-18-23-19-25(24-18)16(9-29-19)14-7-4-12(20)8-15(14)21/h2-9H,1H3,(H,22,24,27)
InChIKeyUQVHMDNQBGCCGC-UHFFFAOYSA-N
XLogP4.94
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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]thiophene-2-carboxamide
CID 108728681
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728630
(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide
CID 108752442
N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-phenylbenzamide
CID 108764838
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728583
3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728672
2-(2,4-dichlorophenoxy)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752522
2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide
CID 108728603
2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108727944
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-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxybenzamide
CID 108742342
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108728639

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate (CID 108728567) is [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2nc3scc(-c4ccc(Cl)cc4Cl)n3n2)cc1.
What is the InChIKey of [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is UQVHMDNQBGCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O3S/c1-10(26)28-13-5-2-11(3-6-13)17(27)22-18-23-19-25(24-18)16(9-29-19)14-7-4-12(20)8-15(14)21/h2-9H,1H3,(H,22,24,27).
What are the key properties of [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 447.30 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108728567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).