dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C20H16ClN3O6S — CID 4029708

IUPACdimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C20H16ClN3O6S/c1-28-18(26)12-6-7-14(19(27)29-2)15(9-12)22-16(25)10-31-20-24-23-17(30-20)11-4-3-5-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyQWQJKWYPUJHYDB-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.69
Rot. Bonds7

About dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4029708) has the molecular formula C20H16ClN3O6S and a molecular weight of 461.88 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID4029708
Molecular FormulaC20H16ClN3O6S
Molecular Weight461.88 g/mol
Exact Mass461.04
IUPAC Namedimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C20H16ClN3O6S/c1-28-18(26)12-6-7-14(19(27)29-2)15(9-12)22-16(25)10-31-20-24-23-17(30-20)11-4-3-5-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyQWQJKWYPUJHYDB-UHFFFAOYSA-N
XLogP3.69
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
CID 3424078
dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 3882527
dimethyl 2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19728420
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 92658719
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 3926264
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3250292
N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4600027
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3619493
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 7533871
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 7533940

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 4029708) is dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is QWQJKWYPUJHYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6S/c1-28-18(26)12-6-7-14(19(27)29-2)15(9-12)22-16(25)10-31-20-24-23-17(30-20)11-4-3-5-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,25).
What are the key properties of dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 461.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4029708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).