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24868-63-1 | 1-Thia-4,8-diazaspiro[4.5]decan-3-one, 8-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-, (2Z)-2-butenedioate (1:1)
CAS No: 24868-63-1 Catalog No: AG002PPM MDL No:
Product Description
Catalog Number:
AG002PPM
Chemical Name:
1-Thia-4,8-diazaspiro[4.5]decan-3-one, 8-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-, (2Z)-2-butenedioate (1:1)
CAS Number:
24868-63-1
Molecular Formula:
C27H27F3N2O7S
Molecular Weight:
580.5727
IUPAC Name:
but-2-enedioic acid;8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
InChI:
InChI=1S/C23H23F3N2O3S.C4H4O4/c24-23(25,26)16-4-3-5-17(12-16)28-21(29)15-32-22(28)8-10-27(11-9-22)13-18-14-30-19-6-1-2-7-20(19)31-18;5-3(6)1-2-4(7)8/h1-7,12,18H,8-11,13-15H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
DMHZHTZFDQACQE-UHFFFAOYSA-N
SMILES:
O=C1CSC2(N1c1cccc(c1)C(F)(F)F)CCN(CC2)CC1COc2c(O1)cccc2.OC(=O)/C=C\C(=O)O
Properties
Complexity:
805
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
580.149g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
580.575g/mol
Monoisotopic Mass:
580.149g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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