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3-Thiazolidineacetic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with N-methylmethanamine (1:1)

HCID 6447809
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Basic information

CAS
101018-64-8
Standard SMILES
CNC.O=C(O)CN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S
InChIKey
UQOZMSYLQGERML-KJEVSKRMSA-N
Molecular formula
C18H23Cl2N3O3S2
Average molar mass
464.4 g/mol
Monoisotopic mass
463.0557893

Names & identifiers

Preferred name
3-Thiazolidineacetic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with N-methylmethanamine (1:1)
IUPAC
2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine

Names & synonyms

101018-64-8RefChem:1068805

Database identifiers

CAS
101018-64-8
PubChem CID
6447809

Properties

Computed structural properties

Topological polar surface area
130 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
8
Heavy atoms
28
Formal charge
0
Complexity
548

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