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

C16H11N3O2S2 — CID 78805429

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C16H11N3O2S2/c1-20-11-8-6-10(7-9-11)14-18-19-15(21-14)23-16-17-12-4-2-3-5-13(12)22-16/h2-9H,1H3
InChIKeyDAGIQRCKMZSPSI-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.51
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 78805429) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID78805429
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C16H11N3O2S2/c1-20-11-8-6-10(7-9-11)14-18-19-15(21-14)23-16-17-12-4-2-3-5-13(12)22-16/h2-9H,1H3
InChIKeyDAGIQRCKMZSPSI-UHFFFAOYSA-N
XLogP4.51
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)-5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-oxadiazole
CID 56554238
6-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391782
2-(4-methoxyphenyl)-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 42476331
2-(7-methoxyquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 110435768
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 7300594
2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 9289353
2-(3-methylquinoxalin-2-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 3798588
2-fluoro-6-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzonitrile
CID 51202684
2-[3,5-bis[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 638609
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate
CID 5170537
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80887960

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 78805429) is 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(Sc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is DAGIQRCKMZSPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c1-20-11-8-6-10(7-9-11)14-18-19-15(21-14)23-16-17-12-4-2-3-5-13(12)22-16/h2-9H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 341.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 78805429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).