5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine

C18H16N4O3S2 — CID 8545174

IUPAC5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(OC)cc(-c2nnc(Nc3nc4c(SC)cccc4s3)o2)c1
InChIInChI=1S/C18H16N4O3S2/c1-23-11-7-10(8-12(9-11)24-2)16-21-22-17(25-16)20-18-19-15-13(26-3)5-4-6-14(15)27-18/h4-9H,1-3H3,(H,19,20,22)
InChIKeyQMYRVTSGQZYOLL-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.83
Rot. Bonds6

About 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine

5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 8545174) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID8545174
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(OC)cc(-c2nnc(Nc3nc4c(SC)cccc4s3)o2)c1
InChIInChI=1S/C18H16N4O3S2/c1-23-11-7-10(8-12(9-11)24-2)16-21-22-17(25-16)20-18-19-15-13(26-3)5-4-6-14(15)27-18/h4-9H,1-3H3,(H,19,20,22)
InChIKeyQMYRVTSGQZYOLL-UHFFFAOYSA-N
XLogP4.83
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine (CID 8545174) is 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine is COc1cc(OC)cc(-c2nnc(Nc3nc4c(SC)cccc4s3)o2)c1.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QMYRVTSGQZYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-23-11-7-10(8-12(9-11)24-2)16-21-22-17(25-16)20-18-19-15-13(26-3)5-4-6-14(15)27-18/h4-9H,1-3H3,(H,19,20,22).
What are the key properties of 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 400.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 8545174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).