S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate

C18H15ClN2O3S — CID 126395022

IUPACS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate
SMILESCOc1ccc(Cc2nnc(SC(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H15ClN2O3S/c1-23-15-8-4-12(5-9-15)10-16-20-21-18(24-16)25-17(22)11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3
InChIKeyDBRAPBJAXBWYGY-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.18
Rot. Bonds6

About S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate

S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate (PubChem CID 126395022) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate.

Molecular Properties

Compound NameS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate
PubChem CID126395022
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC NameS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate
SMILESCOc1ccc(Cc2nnc(SC(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H15ClN2O3S/c1-23-15-8-4-12(5-9-15)10-16-20-21-18(24-16)25-17(22)11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3
InChIKeyDBRAPBJAXBWYGY-UHFFFAOYSA-N
XLogP4.18
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800729
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate
CID 126395773
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 16917950
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate
CID 126394762
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236207

Frequently Asked Questions

What is the IUPAC name of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate?
The IUPAC name of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate (CID 126395022) is S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate.
What is the SMILES notation for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate?
The canonical SMILES for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate is COc1ccc(Cc2nnc(SC(=O)Cc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate?
The InChIKey is DBRAPBJAXBWYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-23-15-8-4-12(5-9-15)10-16-20-21-18(24-16)25-17(22)11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3.
What are the key properties of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate?
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate has a molecular weight of 374.85 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate is sourced from PubChem (CID 126395022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).