2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole

C17H13ClN2O2S — CID 44590239

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESClc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C17H13ClN2O2S/c18-14-3-1-2-11(8-14)10-23-17-20-19-16(22-17)13-4-5-15-12(9-13)6-7-21-15/h1-5,8-9H,6-7,10H2
InChIKeyKXRFPQYWETVBLN-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.62
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole

2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (PubChem CID 44590239) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
PubChem CID44590239
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESClc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C17H13ClN2O2S/c18-14-3-1-2-11(8-14)10-23-17-20-19-16(22-17)13-4-5-15-12(9-13)6-7-21-15/h1-5,8-9H,6-7,10H2
InChIKeyKXRFPQYWETVBLN-UHFFFAOYSA-N
XLogP4.62
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(3-fluorobenzyl)thio]-1,3,4-oxadiazole
CID 44590237
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590238
Oxadiazole derivative, 20d
CID 44590240
Oxadiazole derivative, 20f
CID 44590241
Oxadiazole derivative, 20g
CID 44590242
Oxadiazole derivative, 20i
CID 44590275
Oxadiazole derivative, 20h
CID 44590376
2-[(3-Chloro-4-methoxybenzyl)thio]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
CID 44590377
5-[[[5-(2,3-Dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]thio]methyl]-2-methoxybenzonitrile
CID 44590378
Oxadiazole derivative, 20m
CID 44590379
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazole
CID 44590380
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[[(3-fluorophenyl)thio]methyl]-1,3,4-oxadiazole
CID 44590415

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (CID 44590239) is 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is Clc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The InChIKey is KXRFPQYWETVBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-14-3-1-2-11(8-14)10-23-17-20-19-16(22-17)13-4-5-15-12(9-13)6-7-21-15/h1-5,8-9H,6-7,10H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole has a molecular weight of 344.82 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 44590239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).