2-Butenoic acid, 4-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-4-oxo-, methyl ester
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Basic information
- CAS
81542-43-0- Standard SMILES
COC(=O)/C=C/C(=O)Nc1nnc(C)s1- InChIKey
QVSUROLNVNDTCA-UHFFFAOYSA-N- Molecular formula
- C8H9N3O3S
- Average molar mass
- 227.24 g/mol
- Monoisotopic mass
- 227.03646233
Names & identifiers
- Preferred name
- 2-Butenoic acid, 4-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-4-oxo-, methyl ester
- IUPAC
- methyl (E)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobut-2-enoate
- English name
- 4-((5-Methyl-1,3,4-thiadiazol-2-yl)amino)-4-oxo-2-butenoic acid methyl ester
- Molecular formula
- C8H9N3O3S
- Molecular weight
- 227.24
Names & synonyms
81542-43-02-BUTENOIC ACID, 4-((5-METHYL-1,3,4-THIADIAZOL-2-YL)AMINO)-4-OXO-, METHYL ESTERRefChem:1062638Methyl 4-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-4-oxobut-2-enoateBRN 59520184-((5-Methyl-1,3,4-thiadiazol-2-yl)amino)-4-oxo-2-butenoic acid methyl ester2-Butenoic acid, 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxo-, methyl ester
Database identifiers
- CAS
81542-43-0- PubChem CID
- 6435404
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 282
Related reactions
0 records
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Compound notes
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