methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate

C6H8BrN3O2S — CID 64623262

IUPACmethyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nnc(Br)s1
InChIInChI=1S/C6H8BrN3O2S/c1-12-4(11)2-3-8-6-10-9-5(7)13-6/h2-3H2,1H3,(H,8,10)
InChIKeyYPUZBTIKVPOSBB-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.28
Rot. Bonds4

About methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate

methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate (PubChem CID 64623262) has the molecular formula C6H8BrN3O2S and a molecular weight of 266.12 g/mol. Its IUPAC name is methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate
PubChem CID64623262
Molecular FormulaC6H8BrN3O2S
Molecular Weight266.12 g/mol
Exact Mass264.95
IUPAC Namemethyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nnc(Br)s1
InChIInChI=1S/C6H8BrN3O2S/c1-12-4(11)2-3-8-6-10-9-5(7)13-6/h2-3H2,1H3,(H,8,10)
InChIKeyYPUZBTIKVPOSBB-UHFFFAOYSA-N
XLogP1.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate (CID 64623262) is methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate is COC(=O)CCNc1nnc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate?
The InChIKey is YPUZBTIKVPOSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2S/c1-12-4(11)2-3-8-6-10-9-5(7)13-6/h2-3H2,1H3,(H,8,10).
What are the key properties of methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate?
methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate has a molecular weight of 266.12 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]propanoate is sourced from PubChem (CID 64623262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).