2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C20H14ClN3O3S2 — CID 2243203

IUPAC2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H14ClN3O3S2/c21-14-4-1-12(2-5-14)15-10-28-19-22-23-20(24(15)19)29-11-16(25)13-3-6-17-18(9-13)27-8-7-26-17/h1-6,9-10H,7-8,11H2
InChIKeyTUBZFYAPPWZXAH-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.86
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 2243203) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID2243203
Molecular FormulaC20H14ClN3O3S2
Molecular Weight443.94 g/mol
Exact Mass443.02
IUPAC Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H14ClN3O3S2/c21-14-4-1-12(2-5-14)15-10-28-19-22-23-20(24(15)19)29-11-16(25)13-3-6-17-18(9-13)27-8-7-26-17/h1-6,9-10H,7-8,11H2
InChIKeyTUBZFYAPPWZXAH-UHFFFAOYSA-N
XLogP4.86
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 2243203) is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is TUBZFYAPPWZXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/c21-14-4-1-12(2-5-14)15-10-28-19-22-23-20(24(15)19)29-11-16(25)13-3-6-17-18(9-13)27-8-7-26-17/h1-6,9-10H,7-8,11H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 443.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 2243203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).