(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C16H9Cl3N2O3S — CID 4312432

IUPAC(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H9Cl3N2O3S/c17-10-5-2-1-4-9(10)15-20-21-16(24-15)25-8-13(22)23-12-7-3-6-11(18)14(12)19/h1-7H,8H2
InChIKeyCRBBQJSIXRBFRE-UHFFFAOYSA-N
MW415.69 g/mol
LogP5.39
Rot. Bonds5

About (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 4312432) has the molecular formula C16H9Cl3N2O3S and a molecular weight of 415.69 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID4312432
Molecular FormulaC16H9Cl3N2O3S
Molecular Weight415.69 g/mol
Exact Mass413.94
IUPAC Name(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H9Cl3N2O3S/c17-10-5-2-1-4-9(10)15-20-21-16(24-15)25-8-13(22)23-12-7-3-6-11(18)14(12)19/h1-7H,8H2
InChIKeyCRBBQJSIXRBFRE-UHFFFAOYSA-N
XLogP5.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3126873
[2-(dimethylamino)-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7879745
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 78846287
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 155951178
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
ethyl 2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 3856127
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 78829223
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 4222244
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4562852
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5133430
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 78824827

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 4312432) is (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CRBBQJSIXRBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2O3S/c17-10-5-2-1-4-9(10)15-20-21-16(24-15)25-8-13(22)23-12-7-3-6-11(18)14(12)19/h1-7H,8H2.
What are the key properties of (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 415.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4312432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).