5966602
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
16
8
8
8
8
8
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
2
2
3
3
4
5
5
6
7
7
8
8
8
10
10
10
11
12
12
12
13
13
14
15
15
16
16
16
17
17
18
18
19
19
20
21
22
22
23
23
24
24
25
25
26
26
27
28
28
28
30
31
33
33
33
9
13
15
16
29
51
29
32
33
32
9
14
9
11
12
11
18
19
34
29
35
36
14
22
23
20
21
17
37
38
24
25
20
39
21
40
41
42
26
43
27
44
30
45
31
46
27
47
48
30
31
32
49
50
52
53
54
1
1
1
1
1
1
2
1
1
2
2
1
1
2
1
1
2
1
1
1
1
1
1
2
2
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
8
9
12
11
34
10
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
4.6783
10.7619
6.7619
5.2619
15.7619
15.7619
4.6783
6.2619
5.2619
7.7619
6.7619
6.7619
3.732
3.732
9.7619
11.2619
12.2619
8.2619
8.2619
9.2619
9.2619
2.866
2.866
12.7619
12.7619
2
2
14.2619
6.2619
13.7619
13.7619
15.2619
16.7619
6.4519
7.2368
7.2368
10.6793
11.3695
7.9519
7.9519
9.5719
9.5719
2.866
2.866
12.4519
12.4519
1.4631
1.4631
14.0719
14.0719
6.4519
16.7619
17.3819
16.7619
0.5363
-1.1345
2.3296
1.4636
-2.8665
-1.1345
-1.0732
-0.2685
-0.2685
-1.1345
-1.1345
0.5976
0.2315
-0.7685
-1.1345
-2.0005
-2.0005
-2.0005
-0.2685
-2.0005
-0.2685
0.7315
-1.2685
-2.8665
-1.1345
0.2315
-0.7685
-2.0005
1.4636
-2.8665
-1.1345
-2.0005
-2.8665
-1.6714
0.199
0.9961
-2.2126
-2.6111
-2.5375
0.2685
-2.5375
0.2685
1.3515
-1.8885
-3.4035
-0.5976
0.5415
-1.0785
-3.4035
-0.5976
2.8665
-3.4865
-2.8665
-2.2465
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
7
7
10
10
13
13
14
15
15
17
17
18
19
22
23
24
25
26
28
28
9
13
9
14
18
19
14
22
23
20
21
24
25
20
21
26
27
30
31
27
30
31
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
697
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B867928E4C011E8E987BCC8308E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]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-[(4-methoxycarbonylphenyl)methoxy]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-[(4-methoxycarbonylphenyl)methoxy]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-[(4-methoxycarbonylphenyl)methoxy]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-(4-carbomethoxybenzyl)oxyphenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H21NO5S/c1-31-26(30)19-10-6-18(7-11-19)16-32-21-12-8-17(9-13-21)14-20(15-24(28)29)25-27-22-4-2-3-5-23(22)33-25/h2-14H,15-16H2,1H3,(H,28,29)/b20-14+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QZHWFJAFLDPYJN-XSFVSMFZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.114044
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H21NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.51364
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=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
COC(=O)C1=CC=C(C=C1)COC2=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
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.114044
33
0
0
0
1
1
0
0
1
1