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

C18H15ClN2O3S — CID 44590377

IUPAC2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl
InChIInChI=1S/C18H15ClN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyAPGBAJRVDDZEKF-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.63
Rot. Bonds5

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

2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (PubChem CID 44590377) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
PubChem CID44590377
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl
InChIInChI=1S/C18H15ClN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyAPGBAJRVDDZEKF-UHFFFAOYSA-N
XLogP4.63
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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, 20e
CID 44590239
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
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-[[(3-fluorophenyl)thio]methyl]-1,3,4-oxadiazole
CID 44590415
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590954

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (CID 44590377) is 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The InChIKey is APGBAJRVDDZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole has a molecular weight of 374.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 44590377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).