methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate

C19H17N3O4S2 — CID 7119436

IUPACmethyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)cc1
InChIInChI=1S/C19H17N3O4S2/c1-25-15-9-5-12(6-10-15)17-21-19(28-22-17)27-11-16(23)20-14-7-3-13(4-8-14)18(24)26-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyRJQXSXQUQKVWRY-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.73
Rot. Bonds7

About methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 7119436) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID7119436
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Namemethyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)cc1
InChIInChI=1S/C19H17N3O4S2/c1-25-15-9-5-12(6-10-15)17-21-19(28-22-17)27-11-16(23)20-14-7-3-13(4-8-14)18(24)26-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyRJQXSXQUQKVWRY-UHFFFAOYSA-N
XLogP3.73
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 3701243
N-(3,4-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 7119341
N-(4-ethylphenyl)-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 7119260
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554694
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
N-cyclohexyl-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5067091
N-(4-methylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4569596
N-(4-acetylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 7119405
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
methyl 4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate (CID 7119436) is methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)cc1.
What is the InChIKey of methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RJQXSXQUQKVWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-25-15-9-5-12(6-10-15)17-21-19(28-22-17)27-11-16(23)20-14-7-3-13(4-8-14)18(24)26-2/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 415.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7119436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).