54582346
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4.6783
4.2746
2.9854
4.6783
12.2619
4.9889
3.732
4.3211
5.2619
3.732
4.6318
2.866
2.866
6.2619
2
2
3.9639
6.7619
7.7619
9.2619
11.2619
8.2619
9.7619
9.7619
10.7619
10.7619
12.7619
12.7619
5.5359
5.3715
3.7742
3.9385
5.1787
5.0143
2.866
2.866
6.5719
1.4631
1.4631
6.4519
8.0719
7.9519
11.0719
11.0719
9.4519
9.4519
3.8605
12.2249
13.0719
13.2988
13.2988
13.0719
12.2249
-2.3089
3.6408
2.484
-0.6994
-3.2362
0.2511
-1.0041
0.9954
-1.5041
-2.0041
1.9459
-0.5041
-2.5041
-1.5041
-1.0041
-2.0041
2.6902
-2.3702
-2.3702
-3.2362
-3.2362
-3.2362
-2.3702
-4.1022
-2.3702
-4.1022
-4.1022
-2.3702
-0.0409
0.739
1.2874
0.5075
1.6539
2.4338
0.1159
-3.1241
-0.9672
-0.6941
-2.3141
-2.9071
-1.8332
-3.7731
-1.8332
-4.6392
-1.8332
-4.6392
4.1022
-4.4122
-4.6392
-3.7922
-2.6802
-1.8332
-2.0602
8
8
8
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8
1
1
4
4
7
7
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20
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1
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
555
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8073480000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butyric acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H24N2O2S/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/h3-6,8-11,13-16H,7,12,17H2,1-2H3/p+1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
INPJAJNFDNKPNV-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
393.163674
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H25N2O2S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
393.5218
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
72.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
393.163674
28
0
0
0
2
2
0
0
1
1