methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

C8H10BrN3O4S — CID 22726864

IUPACmethyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Nc1nc(C(Br)C(=O)OC)ns1
InChIInChI=1S/C8H10BrN3O4S/c1-3-16-8(14)11-7-10-5(12-17-7)4(9)6(13)15-2/h4H,3H2,1-2H3,(H,10,11,12,14)
InChIKeyNIOAVNXVFOIRSG-UHFFFAOYSA-N
MW324.16 g/mol
LogP1.72
Rot. Bonds4

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

methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 22726864) has the molecular formula C8H10BrN3O4S and a molecular weight of 324.16 g/mol. Its IUPAC name is methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID22726864
Molecular FormulaC8H10BrN3O4S
Molecular Weight324.16 g/mol
Exact Mass322.96
IUPAC Namemethyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Nc1nc(C(Br)C(=O)OC)ns1
InChIInChI=1S/C8H10BrN3O4S/c1-3-16-8(14)11-7-10-5(12-17-7)4(9)6(13)15-2/h4H,3H2,1-2H3,(H,10,11,12,14)
InChIKeyNIOAVNXVFOIRSG-UHFFFAOYSA-N
XLogP1.72
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (CID 22726864) is methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is CCOC(=O)Nc1nc(C(Br)C(=O)OC)ns1.
What is the InChIKey of methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is NIOAVNXVFOIRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O4S/c1-3-16-8(14)11-7-10-5(12-17-7)4(9)6(13)15-2/h4H,3H2,1-2H3,(H,10,11,12,14).
What are the key properties of methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 324.16 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 22726864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).