ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C17H16BrN3O5S2 — CID 55637385

IUPACethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)Nc1nnc(SCc2c(C(=O)OCC)oc3ccc(Br)cc23)s1
InChIInChI=1S/C17H16BrN3O5S2/c1-3-24-14(22)13-11(10-7-9(18)5-6-12(10)26-13)8-27-17-21-20-15(28-17)19-16(23)25-4-2/h5-7H,3-4,8H2,1-2H3,(H,19,20,23)
InChIKeyUDBRKSHUIJRNMD-UHFFFAOYSA-N
MW486.37 g/mol
LogP5.08
Rot. Bonds7

About ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 55637385) has the molecular formula C17H16BrN3O5S2 and a molecular weight of 486.37 g/mol. Its IUPAC name is ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID55637385
Molecular FormulaC17H16BrN3O5S2
Molecular Weight486.37 g/mol
Exact Mass484.97
IUPAC Nameethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)Nc1nnc(SCc2c(C(=O)OCC)oc3ccc(Br)cc23)s1
InChIInChI=1S/C17H16BrN3O5S2/c1-3-24-14(22)13-11(10-7-9(18)5-6-12(10)26-13)8-27-17-21-20-15(28-17)19-16(23)25-4-2/h5-7H,3-4,8H2,1-2H3,(H,19,20,23)
InChIKeyUDBRKSHUIJRNMD-UHFFFAOYSA-N
XLogP5.08
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 55637385) is ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)Nc1nnc(SCc2c(C(=O)OCC)oc3ccc(Br)cc23)s1.
What is the InChIKey of ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is UDBRKSHUIJRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5S2/c1-3-24-14(22)13-11(10-7-9(18)5-6-12(10)26-13)8-27-17-21-20-15(28-17)19-16(23)25-4-2/h5-7H,3-4,8H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 486.37 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[[5-(ethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55637385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).