2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole

C17H13N3OS2 — CID 7818158

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C17H13N3OS2/c1-11-5-4-6-12(9-11)16-19-20-17(21-16)22-10-15-18-13-7-2-3-8-14(13)23-15/h2-9H,10H2,1H3
InChIKeyCAFHFQNPONWKMQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.95
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 7818158) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID7818158
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1
InChIInChI=1S/C17H13N3OS2/c1-11-5-4-6-12(9-11)16-19-20-17(21-16)22-10-15-18-13-7-2-3-8-14(13)23-15/h2-9H,10H2,1H3
InChIKeyCAFHFQNPONWKMQ-UHFFFAOYSA-N
XLogP4.95
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 7300594
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 38867895
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3341633
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9345632
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
N-(4-methoxyphenyl)-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 7651066
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 8802346

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 7818158) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is CAFHFQNPONWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-11-5-4-6-12(9-11)16-19-20-17(21-16)22-10-15-18-13-7-2-3-8-14(13)23-15/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 339.45 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7818158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).