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80879-56-7 | 3(2H)-Benzoxazolepropanesulfonicacid, 2-[2-(3-ethyl-4-oxo-2-thioxo-5-oxazolidinyl)-1-propen-1-yl]-, sodium salt(1:1)
CAS No: 80879-56-7 Catalog No: AG005IAT MDL No:
Product Description
Catalog Number:
AG005IAT
Chemical Name:
3(2H)-Benzoxazolepropanesulfonicacid, 2-[2-(3-ethyl-4-oxo-2-thioxo-5-oxazolidinyl)-1-propen-1-yl]-, sodium salt(1:1)
CAS Number:
80879-56-7
Molecular Formula:
C18H23N2NaO6S2
Molecular Weight:
450.5048
IUPAC Name:
sodium;5-[(Z)-1-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-1-en-2-yl]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;propane-1-sulfonate
InChI:
InChI=1S/C15H16N2O3S.C3H8O3S.Na/c1-3-17-14(18)13(20-15(17)21)9(2)8-12-16-10-6-4-5-7-11(10)19-12;1-2-3-7(4,5)6;/h4-8,12-13,16H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6);/q;;+1/p-1/b9-8-;;
InChI Key:
PKJKJJWYICJWPG-ULDSSAIZSA-M
SMILES:
CCN1C(=S)OC(C1=O)C(=CC1Nc2c(O1)cccc2)C.CCCS(=O)(=O)[O-].[Na+]
EC Number:
279-610-6
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
450.09g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
450.5g/mol
Monoisotopic Mass:
450.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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