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101004-68-6 | 3-Thiazolidineacetic acid, 4-oxo-5-(phenylmethylene)-2-thioxo-, compd. with 2-aminoethanol (1:1)
CAS No: 101004-68-6 Catalog No: AG0003I2 MDL No:
Product Description
Catalog Number:
AG0003I2
Chemical Name:
3-Thiazolidineacetic acid, 4-oxo-5-(phenylmethylene)-2-thioxo-, compd. with 2-aminoethanol (1:1)
CAS Number:
101004-68-6
Molecular Formula:
C14H16N2O4S2
Molecular Weight:
340.4178
IUPAC Name:
2-aminoethanol;2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
InChI:
InChI=1S/C12H9NO3S2.C2H7NO/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8;3-1-2-4/h1-6H,7H2,(H,14,15);4H,1-3H2
InChI Key:
QPLKOACYXNASII-UHFFFAOYSA-N
SMILES:
OC(=O)CN1C(=S)SC(=Cc2ccccc2)C1=O.NCCO
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.055g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
340.412g/mol
Monoisotopic Mass:
340.055g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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