6144441
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
16
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
6
6
6
7
7
8
8
8
9
9
10
10
11
11
12
12
12
13
14
15
15
15
16
16
16
17
18
18
19
19
21
21
21
22
22
23
24
24
25
25
26
27
27
28
28
30
30
31
20
22
29
55
29
6
7
8
20
23
9
32
33
10
11
15
34
35
18
19
13
36
14
37
13
14
17
38
39
40
41
42
17
20
21
43
24
44
25
45
29
46
47
23
27
28
26
48
26
49
50
30
51
31
52
31
53
54
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
2
2
2
1
1
1
1
1
1
1
1
2
1
1
16
20
21
17
43
12
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
4.6783
6.7619
5.2619
10.7619
4.6783
11.2619
9.7619
11.2619
12.2619
9.2619
9.2619
7.7619
8.2619
8.2619
10.7619
6.2619
6.7619
12.7619
12.7619
5.2619
6.7619
3.732
3.732
13.7619
13.7619
14.2619
2.866
2.866
6.2619
2
2
10.6793
11.3695
11.7368
11.7368
9.5719
9.5719
7.9519
7.9519
11.2988
10.4519
10.2249
6.4519
12.4519
12.4519
7.2368
7.2368
14.0719
14.0719
14.8819
2.866
2.866
1.4631
1.4631
6.4519
0.5363
2.3296
1.4636
-1.1345
-1.0732
-2.0005
-1.1345
-0.2685
-2.0005
-0.2685
-2.0005
-1.1345
-0.2685
-2.0005
0.5976
-0.2685
-1.1345
-2.8665
-1.1345
-0.2685
0.5976
0.2315
-0.7685
-2.8665
-1.1345
-2.0005
0.7315
-1.2685
1.4636
0.2315
-0.7685
-2.2126
-2.6111
-0.667
0.1301
0.2685
-2.5375
0.2685
-2.5375
0.9076
1.1345
0.2876
-1.6714
-3.4035
-0.5976
0.199
0.9961
-3.4035
-0.5976
-2.0005
1.3515
-1.8885
0.5415
-1.0785
2.8665
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
7
7
9
9
10
11
12
12
18
19
22
22
23
24
25
27
28
30
20
22
20
23
10
11
18
19
13
14
13
14
24
25
23
27
28
26
26
30
31
31
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
611
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]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-[ethyl-(phenylmethyl)amino]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-[benzyl(ethyl)amino]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-[ethyl-(phenylmethyl)amino]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-[benzyl(ethyl)amino]phenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H24N2O2S/c1-2-28(18-20-8-4-3-5-9-20)22-14-12-19(13-15-22)16-21(17-25(29)30)26-27-23-10-6-7-11-24(23)31-26/h3-16H,2,17-18H2,1H3,(H,29,30)/b21-16+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UPROVPLVJSDVDL-LTGZKZEYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
428.155849
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H24N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
428.54596
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)/C=C(\CC(=O)O)/C3=NC4=CC=CC=C4S3
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
428.155849
31
0
0
0
1
1
0
0
1
1