methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate

C13H13ClN2O3S — CID 75510883

IUPACmethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O3S/c1-8(13(17)18-2)20-7-11-15-16-12(19-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyRHPGMFAOWKANCV-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.18
Rot. Bonds5

About methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate

methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate (PubChem CID 75510883) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
PubChem CID75510883
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Namemethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O3S/c1-8(13(17)18-2)20-7-11-15-16-12(19-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyRHPGMFAOWKANCV-UHFFFAOYSA-N
XLogP3.18
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate with MolForge

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Related Compounds

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 62637417
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
CID 43238084
methyl 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoate
CID 62013028
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7194175
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-benzylsulfanylpropanoate
CID 166234380
2-(4-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110320118
2-(4-chlorophenyl)-5-(dimethoxyphosphorylmethyl)-1,3,4-oxadiazole
CID 176515688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate (CID 75510883) is methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate is COC(=O)C(C)SCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate?
The InChIKey is RHPGMFAOWKANCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-8(13(17)18-2)20-7-11-15-16-12(19-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate?
methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate has a molecular weight of 312.78 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 75510883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).