ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate

C15H18N4O5S2 — CID 100663733

IUPACethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)CC)s2)c(C)c1
InChIInChI=1S/C15H18N4O5S2/c1-4-12(20)16-14-17-18-15(25-14)26(22,23)19-11-7-6-10(8-9(11)3)13(21)24-5-2/h6-8,19H,4-5H2,1-3H3,(H,16,17,20)
InChIKeyGOAAHVGYEUCAFM-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.17
Rot. Bonds7

About ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate

ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate (PubChem CID 100663733) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
PubChem CID100663733
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Nameethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)CC)s2)c(C)c1
InChIInChI=1S/C15H18N4O5S2/c1-4-12(20)16-14-17-18-15(25-14)26(22,23)19-11-7-6-10(8-9(11)3)13(21)24-5-2/h6-8,19H,4-5H2,1-3H3,(H,16,17,20)
InChIKeyGOAAHVGYEUCAFM-UHFFFAOYSA-N
XLogP2.17
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate
CID 100761239
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100735030
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517472
N-[5-[(2,6-difluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100558951
N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100546980
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
ethyl 4-[[2-(4-ethylphenyl)acetyl]amino]-3-methylbenzoate
CID 100658596
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100596907
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
CID 100663798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate (CID 100663733) is ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)CC)s2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
The InChIKey is GOAAHVGYEUCAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c1-4-12(20)16-14-17-18-15(25-14)26(22,23)19-11-7-6-10(8-9(11)3)13(21)24-5-2/h6-8,19H,4-5H2,1-3H3,(H,16,17,20).
What are the key properties of ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate has a molecular weight of 398.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 100663733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).