N-[4-[[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
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Basic information
- CAS
599169-04-7- Standard SMILES
COc1ccc(C=NNC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1CSc1nc2ccccc2o1- InChIKey
DTTQIQQJOLNLKM-UHFFFAOYSA-N- Molecular formula
- C28H22N4O4S2
- Average molar mass
- 542.6 g/mol
- Monoisotopic mass
- 542.10824754
Names & identifiers
- Preferred name
- N-[4-[[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
- IUPAC
- N-[4-[[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
- English name
- Benzoic acid, 4-[(2-thienylcarbonyl)amino]-, [[3-[(2-benzoxazolylthio)methyl]-4-methoxyphenyl]methylene]hydrazide (9CI)
- Molecular formula
- C28H22N4O4S2
- Molecular weight
- 542.63
Names & synonyms
Benzoic acid, 4-[(2-thienylcarbonyl)amino]-, [[3-[(2-benzoxazolylthio)methyl]-4-methoxyphenyl]methylene]hydrazide (9CI)
Database identifiers
- CAS
599169-04-7- PubChem CID
- 91991411
Properties
Computed structural propertiesFilling in
- XLogP
- 5.8
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 825
Physicochemical properties
- Density
- 1.375 · 1.375±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.019 · 12.019±0.46(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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