54582345
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3.2152
4.6188
4.9849
5.9849
2.8115
1.5223
7.2169
6.3509
3.2152
10.7988
3.5259
2.269
2.858
3.7988
2.269
3.1687
1.403
1.403
4.7988
0.5369
0.5369
2.5008
5.2988
6.2988
7.7988
9.7988
6.7988
8.2988
8.2988
9.2988
9.2988
11.2988
11.2988
5.4849
6.3509
4.0728
3.9084
2.3111
2.4755
3.7156
3.5512
1.403
1.403
5.1088
0
0
4.9888
6.6088
6.4888
7.9888
7.9888
9.6088
9.6088
2.3974
10.7619
11.6088
11.8358
11.8358
11.6088
10.7619
2.3303
11.1061
12.4721
10.7401
8.2799
7.1232
11.6061
13.1061
3.9397
1.403
4.8903
3.635
5.6346
3.135
2.635
6.5851
4.135
2.135
3.135
3.635
2.635
7.3294
2.269
2.269
1.403
1.403
1.403
0.5369
2.269
0.5369
2.269
0.5369
2.269
11.6061
12.1061
4.5982
5.3782
5.9266
5.1467
6.2931
7.073
4.755
1.515
3.672
3.945
2.325
1.732
2.8059
0.866
0
2.8059
0
2.8059
8.7414
0.2269
0
0.8469
1.959
2.8059
2.579
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
9
9
12
12
15
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
633
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B398040000000000000000000000000016000000030600000000000005801F400001F04000800000C08C1DE1432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8073480000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-tris(fluoranyl)ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butyric acid;2,2,2-trifluoroacetate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17H2,1-2H3;(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BQJJJNLYSUPSJA-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.148713
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H25F3N2O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.53721
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O)(C(F)(F)F)[O-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O)(C(F)(F)F)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.148713
35
0
0
0
2
2
0
0
2
1