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

C17H21N5O6S3 — CID 121029628

IUPACethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)CN(C)S(C)(=O)=O)s1
InChIInChI=1S/C17H21N5O6S3/c1-4-28-15(25)11-7-5-6-8-12(11)18-14(24)10-29-17-21-20-16(30-17)19-13(23)9-22(2)31(3,26)27/h5-8H,4,9-10H2,1-3H3,(H,18,24)(H,19,20,23)
InChIKeyHEYBONUAFGPIJS-UHFFFAOYSA-N
MW487.59 g/mol
LogP1.28
Rot. Bonds10

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

ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 121029628) has the molecular formula C17H21N5O6S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID121029628
Molecular FormulaC17H21N5O6S3
Molecular Weight487.59 g/mol
Exact Mass487.07
IUPAC Nameethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)CN(C)S(C)(=O)=O)s1
InChIInChI=1S/C17H21N5O6S3/c1-4-28-15(25)11-7-5-6-8-12(11)18-14(24)10-29-17-21-20-16(30-17)19-13(23)9-22(2)31(3,26)27/h5-8H,4,9-10H2,1-3H3,(H,18,24)(H,19,20,23)
InChIKeyHEYBONUAFGPIJS-UHFFFAOYSA-N
XLogP1.28
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42448147
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029593
ethyl 2-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44956607
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30750056
ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640334
ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602504
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147638
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 27987722
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1120560
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 2063087
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 121029628) is ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)CN(C)S(C)(=O)=O)s1.
What is the InChIKey of ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HEYBONUAFGPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S3/c1-4-28-15(25)11-7-5-6-8-12(11)18-14(24)10-29-17-21-20-16(30-17)19-13(23)9-22(2)31(3,26)27/h5-8H,4,9-10H2,1-3H3,(H,18,24)(H,19,20,23).
What are the key properties of ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.59 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 121029628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).