2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole

C18H11N3O2S — CID 13171496

IUPAC2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole
SMILESc1ccc2c(-c3nnc(-c4ccc5c(c4)OCO5)s3)ccnc2c1
InChIInChI=1S/C18H11N3O2S/c1-2-4-14-12(3-1)13(7-8-19-14)18-21-20-17(24-18)11-5-6-15-16(9-11)23-10-22-15/h1-9H,10H2
InChIKeyUUSJNSVXGFWTCN-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.15
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole

2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole (PubChem CID 13171496) has the molecular formula C18H11N3O2S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole
PubChem CID13171496
Molecular FormulaC18H11N3O2S
Molecular Weight333.37 g/mol
Exact Mass333.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole
SMILESc1ccc2c(-c3nnc(-c4ccc5c(c4)OCO5)s3)ccnc2c1
InChIInChI=1S/C18H11N3O2S/c1-2-4-14-12(3-1)13(7-8-19-14)18-21-20-17(24-18)11-5-6-15-16(9-11)23-10-22-15/h1-9H,10H2
InChIKeyUUSJNSVXGFWTCN-UHFFFAOYSA-N
XLogP4.15
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-Thiophen-3-yl-[1,3]dioxolo[4,5-g]quinoline
CID 10083695
Trisphaeridine
CID 443684
3-(1,3-Benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 7162193
Deoxylycobetaine chloride
CID 181302
12,14-Dioxa-8-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),3,5,8,11(15),16-heptaene
CID 25093266
4-[(1E)-2-(2H-1,3-Benzodioxol-5-YL)ethenyl]-1-methylquinolin-1-ium
CID 6005462
7-Phenyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 11107727
N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-6-methoxy-quinolin-4-amine
CID 24805648
7-(4-Methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinoline
CID 25058392
2-Methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride
CID 71524087
1,3-Dioxolo(4,5-g)isoquinoline, 5-piperonyl-
CID 177772
1-(4-Methoxybenzyl)-6,7-methylenedioxyisoquinoline
CID 639536

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole (CID 13171496) is 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole is c1ccc2c(-c3nnc(-c4ccc5c(c4)OCO5)s3)ccnc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole?
The InChIKey is UUSJNSVXGFWTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2S/c1-2-4-14-12(3-1)13(7-8-19-14)18-21-20-17(24-18)11-5-6-15-16(9-11)23-10-22-15/h1-9H,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole?
2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole has a molecular weight of 333.37 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-quinolin-4-yl-1,3,4-thiadiazole is sourced from PubChem (CID 13171496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).