5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

C19H14ClN3O2S2 — CID 2243205

IUPAC5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESClc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1
InChIInChI=1S/C19H14ClN3O2S2/c20-14-4-2-13(3-5-14)15-11-27-19-22-21-18(23(15)19)26-10-12-1-6-16-17(9-12)25-8-7-24-16/h1-6,9,11H,7-8,10H2
InChIKeyVNFWCMMVFRELRK-UHFFFAOYSA-N
MW415.93 g/mol
LogP5.17
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 2243205) has the molecular formula C19H14ClN3O2S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID2243205
Molecular FormulaC19H14ClN3O2S2
Molecular Weight415.93 g/mol
Exact Mass415.02
IUPAC Name5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESClc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1
InChIInChI=1S/C19H14ClN3O2S2/c20-14-4-2-13(3-5-14)15-11-27-19-22-21-18(23(15)19)26-10-12-1-6-16-17(9-12)25-8-7-24-16/h1-6,9,11H,7-8,10H2
InChIKeyVNFWCMMVFRELRK-UHFFFAOYSA-N
XLogP5.17
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2243202
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
CID 1289729
3-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazole
CID 1288870
2-[5-(4-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508886
3-((Benzo[d][1,3]dioxol-5-ylmethyl)thio)-5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazole
CID 1179313
3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 1288684
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 1179279
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
CID 1284151
1-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}ethan-1-one
CID 1284750
2-{[5-(4-Chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
CID 2243203
3-[(4-Chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7463907
6-(4-Chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 101619809

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 2243205) is 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Clc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is VNFWCMMVFRELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S2/c20-14-4-2-13(3-5-14)15-11-27-19-22-21-18(23(15)19)26-10-12-1-6-16-17(9-12)25-8-7-24-16/h1-6,9,11H,7-8,10H2.
What are the key properties of 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 415.93 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 2243205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).