3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

C20H16ClN3O3S2 — CID 89480495

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCCOc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)c(Cl)c1
InChIInChI=1S/C20H16ClN3O3S2/c1-2-25-13-4-5-14(15(21)8-13)16-10-29-20-23-22-19(24(16)20)28-9-12-3-6-17-18(7-12)27-11-26-17/h3-8,10H,2,9,11H2,1H3
InChIKeyUIVBPZYWIWOCFU-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.53
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 89480495) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID89480495
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCCOc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)c(Cl)c1
InChIInChI=1S/C20H16ClN3O3S2/c1-2-25-13-4-5-14(15(21)8-13)16-10-29-20-23-22-19(24(16)20)28-9-12-3-6-17-18(7-12)27-11-26-17/h3-8,10H,2,9,11H2,1H3
InChIKeyUIVBPZYWIWOCFU-UHFFFAOYSA-N
XLogP5.53
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 89480495) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is CCOc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)c(Cl)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is UIVBPZYWIWOCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-2-25-13-4-5-14(15(21)8-13)16-10-29-20-23-22-19(24(16)20)28-9-12-3-6-17-18(7-12)27-11-26-17/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 445.95 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 89480495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).