8685635
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255
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4.6783
6.7619
5.2619
10.7619
4.6783
6.2619
7.7619
5.2619
6.7619
9.7619
6.7619
3.732
3.732
8.2619
8.2619
9.2619
9.2619
2.866
2.866
11.2619
11.2619
2
2
6.2619
6.4519
7.2368
7.2368
7.9519
7.9519
9.5719
9.5719
2.866
2.866
10.7249
11.7988
11.5719
10.7249
11.5719
11.7988
1.4631
1.4631
6.4519
0.1033
1.8966
1.0306
-1.5675
-1.5062
-0.7015
-1.5675
-0.7015
-1.5675
-1.5675
0.1645
-0.2015
-1.2015
-2.4335
-0.7015
-2.4335
-0.7015
0.2985
-1.7015
-2.4335
-0.7015
-0.2015
-1.2015
1.0306
-2.1044
-0.234
0.5631
-2.9705
-0.1645
-2.9705
-0.1645
0.9185
-2.3215
-2.7435
-1.0115
-0.1645
-0.3915
-2.9705
-2.1235
0.1085
-1.5115
2.4335
8
8
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1
1
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
472
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]but-3-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]-3-butenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]but-3-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]but-3-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H18N2O2S/c1-21(2)15-9-7-13(8-10-15)11-14(12-18(22)23)19-20-16-5-3-4-6-17(16)24-19/h3-11H,12H2,1-2H3,(H,22,23)/b14-11+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BXCXQWCMLQOXHU-SDNWHVSQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
338.108899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H18N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
338.42342
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=CC=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=CC=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
338.108899
24
0
0
0
1
1
0
0
1
1