59391490
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4.6783
4.6318
3.3426
4.6783
12.2619
3.732
3.732
5.2619
4.9889
2.866
2.866
6.2619
2
2
4.3211
11.2619
6.7619
9.2619
10.7619
10.7619
9.7619
9.7619
7.7619
8.2619
12.7619
12.7619
5.5359
5.3715
2.866
2.866
6.5719
1.4631
1.4631
6.4519
11.0719
11.0719
9.4519
9.4519
7.9519
8.0719
12.2249
13.2988
13.0719
12.2249
13.0719
13.2988
4.2177
-1.4615
2.7933
1.6366
0.148
-2.3888
-0.1567
-1.1567
-0.6567
1.0985
0.3433
-1.6567
-0.6567
-0.1567
-1.1567
1.8428
-2.3888
-1.5228
-2.3888
-3.2548
-1.5228
-3.2548
-1.5228
-1.5228
-2.3888
-3.2548
-1.5228
0.8065
1.5864
0.9633
-2.2767
-0.1198
0.1533
-1.4667
-2.0597
-3.7917
-0.9858
-3.7917
-0.9858
-2.9257
-0.9858
-3.5648
-1.8328
-0.9858
-1.2128
-3.7917
-2.9448
3.2548
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
6
6
7
10
11
13
16
16
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20
7
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7
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1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
526
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H20N2O2S/c1-22(2)17-13-11-16(12-14-17)7-3-6-10-20-23(15-21(24)25)18-8-4-5-9-19(18)26-20/h3-14H,15H2,1-2H3/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AQSALZSTLHKQRQ-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.132374
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H21N2O2S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.46864
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
72.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.132374
26
0
0
0
2
2
0
0
1
1