ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

C16H17N3O5S2 — CID 7096099

IUPACethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H17N3O5S2/c1-3-12(14(21)22-4-2)25-16-19-18-15(26-16)17-13(20)9-5-6-10-11(7-9)24-8-23-10/h5-7,12H,3-4,8H2,1-2H3,(H,17,18,20)/t12-/m1/s1
InChIKeyLKSSGYMDERFHJF-GFCCVEGCSA-N
MW395.46 g/mol
LogP2.95
Rot. Bonds7

About ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (PubChem CID 7096099) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
PubChem CID7096099
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Nameethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H17N3O5S2/c1-3-12(14(21)22-4-2)25-16-19-18-15(26-16)17-13(20)9-5-6-10-11(7-9)24-8-23-10/h5-7,12H,3-4,8H2,1-2H3,(H,17,18,20)/t12-/m1/s1
InChIKeyLKSSGYMDERFHJF-GFCCVEGCSA-N
XLogP2.95
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 8670194
ethyl (2R)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7385241
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191032
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673535
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (CID 7096099) is ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is LKSSGYMDERFHJF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-3-12(14(21)22-4-2)25-16-19-18-15(26-16)17-13(20)9-5-6-10-11(7-9)24-8-23-10/h5-7,12H,3-4,8H2,1-2H3,(H,17,18,20)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 395.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 7096099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).