2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole

C17H13N3OS — CID 858959

IUPAC2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C17H13N3OS/c1-2-6-12(7-3-1)11-22-17-20-19-16(21-17)14-10-18-15-9-5-4-8-13(14)15/h1-10,18H,11H2
InChIKeyMOVDKHAIOCRVHH-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.51
Rot. Bonds4

About 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 858959) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID858959
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C17H13N3OS/c1-2-6-12(7-3-1)11-22-17-20-19-16(21-17)14-10-18-15-9-5-4-8-13(14)15/h1-10,18H,11H2
InChIKeyMOVDKHAIOCRVHH-UHFFFAOYSA-N
XLogP4.51
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 858951
2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
2-(1H-indol-3-yl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 4821152
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135558011
2-(1H-indol-3-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 135798291
2-(furan-2-yl)-5-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 135569596
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2636954
2-(1H-indol-3-yl)-5-propan-2-ylsulfanyl-1,3,4-oxadiazole
CID 135667478
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 135570358
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135588019
2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135813308

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 858959) is 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole is c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is MOVDKHAIOCRVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-2-6-12(7-3-1)11-22-17-20-19-16(21-17)14-10-18-15-9-5-4-8-13(14)15/h1-10,18H,11H2.
What are the key properties of 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 307.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 858959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).