2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole

C18H14ClN3O2S — CID 135588019

IUPAC2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C18H14ClN3O2S/c1-23-16-7-6-12(19)8-11(16)10-25-18-22-21-17(24-18)14-9-20-15-5-3-2-4-13(14)15/h2-9,20H,10H2,1H3
InChIKeyIYYVYACENQDKGB-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.17
Rot. Bonds5

About 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 135588019) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID135588019
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C18H14ClN3O2S/c1-23-16-7-6-12(19)8-11(16)10-25-18-22-21-17(24-18)14-9-20-15-5-3-2-4-13(14)15/h2-9,20H,10H2,1H3
InChIKeyIYYVYACENQDKGB-UHFFFAOYSA-N
XLogP5.17
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135813308
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558539
2-(1H-indol-3-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 135798291
2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 858951
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135558011
N-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxybenzamide
CID 135623548
N-(2,4-dimethoxyphenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2636221
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 34720386
N-(4-chlorophenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4814655
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 135588019) is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is COc1ccc(Cl)cc1CSc1nnc(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is IYYVYACENQDKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-23-16-7-6-12(19)8-11(16)10-25-18-22-21-17(24-18)14-9-20-15-5-3-2-4-13(14)15/h2-9,20H,10H2,1H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 371.85 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 135588019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).