2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide

C23H17Cl2N3O3S — CID 4751369

IUPAC2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide
SMILESO=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17Cl2N3O3S/c24-16-11-12-20(19(25)13-16)30-15-21-26-27(23(32)31-21)14-22(29)28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,14-15H2
InChIKeyLRKHFFZWJVZBRM-UHFFFAOYSA-N
MW486.38 g/mol
LogP6.46
Rot. Bonds7

About 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide

2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide (PubChem CID 4751369) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide
PubChem CID4751369
Molecular FormulaC23H17Cl2N3O3S
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC Name2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide
SMILESO=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17Cl2N3O3S/c24-16-11-12-20(19(25)13-16)30-15-21-26-27(23(32)31-21)14-22(29)28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,14-15H2
InChIKeyLRKHFFZWJVZBRM-UHFFFAOYSA-N
XLogP6.46
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
CID 4751381
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 4752350
1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone
CID 5056619
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 92645254
2-[3-[(2,4-dichlorophenoxy)methyl]-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 4751260
4-(2,4-dichlorophenoxy)-N',N'-diphenylbutanehydrazide
CID 2227481
1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
CID 108881014
2-(2,4-dichlorophenoxy)-N-(2-nitrophenyl)-N-phenylacetamide
CID 3303269
2-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 712393
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16997253

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide?
The IUPAC name of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide (CID 4751369) is 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide is O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide?
The InChIKey is LRKHFFZWJVZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c24-16-11-12-20(19(25)13-16)30-15-21-26-27(23(32)31-21)14-22(29)28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,14-15H2.
What are the key properties of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide?
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide has a molecular weight of 486.38 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N,N-diphenylacetamide is sourced from PubChem (CID 4751369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).