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

C19H14ClN3O3S2 — CID 71539562

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCOc1ccc(Cl)cc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C19H14ClN3O3S2/c1-24-15-5-3-12(20)7-13(15)14-9-28-19-22-21-18(23(14)19)27-8-11-2-4-16-17(6-11)26-10-25-16/h2-7,9H,8,10H2,1H3
InChIKeyPPNFIJJMRHUNNH-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.14
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 71539562) has the molecular formula C19H14ClN3O3S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID71539562
Molecular FormulaC19H14ClN3O3S2
Molecular Weight431.93 g/mol
Exact Mass431.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCOc1ccc(Cl)cc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C19H14ClN3O3S2/c1-24-15-5-3-12(20)7-13(15)14-9-28-19-22-21-18(23(14)19)27-8-11-2-4-16-17(6-11)26-10-25-16/h2-7,9H,8,10H2,1H3
InChIKeyPPNFIJJMRHUNNH-UHFFFAOYSA-N
XLogP5.14
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.14
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-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 71539562) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is COc1ccc(Cl)cc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is PPNFIJJMRHUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S2/c1-24-15-5-3-12(20)7-13(15)14-9-28-19-22-21-18(23(14)19)27-8-11-2-4-16-17(6-11)26-10-25-16/h2-7,9H,8,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 431.93 g/mol, XLogP of 5.14, 5 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-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 71539562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).