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797027-57-7 | N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-beta-alanine
CAS No: 797027-57-7 Catalog No: AG018VU9 MDL No:
Product Description
Catalog Number:
AG018VU9
Chemical Name:
N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-beta-alanine
CAS Number:
797027-57-7
Molecular Formula:
C6H8N2O3S
Molecular Weight:
188.2043
IUPAC Name:
3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]propanoic acid
InChI:
InChI=1S/C6H8N2O3S/c9-4-3-12-6(8-4)7-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)
InChI Key:
KJMVRLYBMMSINS-UHFFFAOYSA-N
SMILES:
OC(=O)CCNC1=NC(=O)CS1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.026g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
188.201g/mol
Monoisotopic Mass:
188.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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