3-Thiazolidineacetic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with 2-aminoethanol (1:1)
Basic information
- CAS
101018-60-4- Standard SMILES
NCCO.O=C(O)CN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S- InChIKey
AFJASALULANFTP-KJEVSKRMSA-N- Molecular formula
- C18H23Cl2N3O4S2
- Average molar mass
- 480.4 g/mol
- Monoisotopic mass
- 479.050704
Names & identifiers
- Preferred name
- 3-Thiazolidineacetic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with 2-aminoethanol (1:1)
- IUPAC
- 2-aminoethanol;2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Names & synonyms
101018-60-4RefChem:10688043-(Carboxymethyl)-5-(p-di(2-chloroethyl)aminobenzylidene)rhodanine ethanolamine
Database identifiers
- CAS
101018-60-4- PubChem CID
- 6447802
Properties
Computed structural properties
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 555
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…