5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole

C17H13N3O2S2 — CID 7756785

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C17H13N3O2S2/c1-21-12-6-4-5-11(9-12)16-19-15(22-20-16)10-23-17-18-13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3
InChIKeyYYALRTBPWCFSIB-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.65
Rot. Bonds5

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 7756785) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID7756785
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C17H13N3O2S2/c1-21-12-6-4-5-11(9-12)16-19-15(22-20-16)10-23-17-18-13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3
InChIKeyYYALRTBPWCFSIB-UHFFFAOYSA-N
XLogP4.65
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9414835
5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 7999718
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
N-[(4-fluorophenyl)methyl]-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24522348
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
3-(3-methoxyphenyl)-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9361161
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
3-(3-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 2989886

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 7756785) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YYALRTBPWCFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-21-12-6-4-5-11(9-12)16-19-15(22-20-16)10-23-17-18-13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 355.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 7756785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).