3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid

C20H18ClN3O3S — CID 67209556

IUPAC3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C20H18ClN3O3S/c1-24(20-22-18(23-28-20)15-9-5-6-10-16(15)21)19(27)14(12-17(25)26)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,25,26)
InChIKeyLVENMJBSAQFTMO-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.15
Rot. Bonds7

About 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209556) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209556
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C20H18ClN3O3S/c1-24(20-22-18(23-28-20)15-9-5-6-10-16(15)21)19(27)14(12-17(25)26)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,25,26)
InChIKeyLVENMJBSAQFTMO-UHFFFAOYSA-N
XLogP4.15
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid (CID 67209556) is 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)ns1.
What is the InChIKey of 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is LVENMJBSAQFTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-24(20-22-18(23-28-20)15-9-5-6-10-16(15)21)19(27)14(12-17(25)26)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,25,26).
What are the key properties of 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).