2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C18H14ClN3O2S2 — CID 9289353

IUPAC2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@@H](C)Sc3nc4cc(Cl)ccc4s3)o2)cc1
InChIInChI=1S/C18H14ClN3O2S2/c1-10(25-18-20-14-9-12(19)5-8-15(14)26-18)16-21-22-17(24-16)11-3-6-13(23-2)7-4-11/h3-10H,1-2H3/t10-/m1/s1
InChIKeyBQDGTNANTRKMLB-SNVBAGLBSA-N
MW403.92 g/mol
LogP5.86
Rot. Bonds5

About 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 9289353) has the molecular formula C18H14ClN3O2S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID9289353
Molecular FormulaC18H14ClN3O2S2
Molecular Weight403.92 g/mol
Exact Mass403.02
IUPAC Name2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@@H](C)Sc3nc4cc(Cl)ccc4s3)o2)cc1
InChIInChI=1S/C18H14ClN3O2S2/c1-10(25-18-20-14-9-12(19)5-8-15(14)26-18)16-21-22-17(24-16)11-3-6-13(23-2)7-4-11/h3-10H,1-2H3/t10-/m1/s1
InChIKeyBQDGTNANTRKMLB-SNVBAGLBSA-N
XLogP5.86
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.92
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9199584
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
2-(4-methoxyphenyl)-5-[(1R)-1-phenylsulfanylethyl]-1,3,4-oxadiazole
CID 9007491
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-[1-(4-fluorophenyl)sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 18201977
2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43037199
2-(4-methoxyphenyl)-5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 9231117
2-(4-methoxyphenyl)-5-[1-(1-methylimidazol-2-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 18201150
2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 78805429
2-(4-methoxyphenyl)-5-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41319912
2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 43037201
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 9289353) is 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc([C@@H](C)Sc3nc4cc(Cl)ccc4s3)o2)cc1.
What is the InChIKey of 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is BQDGTNANTRKMLB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14ClN3O2S2/c1-10(25-18-20-14-9-12(19)5-8-15(14)26-18)16-21-22-17(24-16)11-3-6-13(23-2)7-4-11/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 403.92 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9289353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).