25692076
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
56
57
58
59
16
8
8
8
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
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
3
4
4
5
6
7
7
8
8
8
9
9
9
10
10
10
11
13
13
13
14
14
15
16
17
17
18
19
19
20
21
21
22
22
23
23
23
25
25
26
27
27
27
29
29
29
30
30
31
31
32
32
33
33
34
34
35
12
17
16
23
15
27
24
56
24
28
12
18
28
30
50
11
12
13
11
14
19
36
24
37
38
15
39
16
20
18
21
22
20
40
41
25
42
26
43
28
44
45
26
46
47
29
48
49
51
52
53
31
32
33
54
34
55
35
57
35
58
59
1
1
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
2
1
1
2
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
9
12
13
11
36
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
55
56
57
58
59
4.6783
10.7619
9.7619
6.7619
5.2619
12.7619
4.6783
12.7619
6.2619
7.7619
6.7619
5.2619
6.7619
8.2619
9.2619
9.7619
3.732
3.732
8.2619
9.2619
2.866
2.866
11.2619
6.2619
2
2
9.2619
12.2619
9.7619
13.7619
14.2619
14.2619
15.2619
15.2619
15.7619
6.4519
7.2368
7.2368
7.9519
7.9519
9.5719
2.866
2.866
11.3695
10.6793
1.4631
1.4631
8.7869
8.7869
12.4519
9.2249
10.0719
10.2988
13.9519
13.9519
6.4519
15.5719
15.5719
16.3819
1.4023
-0.2685
-2.0005
3.1956
2.3296
-0.2685
-0.2072
1.4636
0.5976
-0.2685
-0.2685
0.5976
1.4636
-1.1345
-1.1345
-0.2685
1.0976
0.0976
0.5976
0.5976
1.5976
-0.4024
0.5976
2.3296
1.0976
0.0976
-2.8665
0.5976
-3.7326
1.4636
2.3296
0.5976
2.3296
0.5976
1.4636
-0.8054
1.065
1.8621
-1.6714
1.1345
1.1345
2.2176
-1.0224
1.2081
0.8096
1.4076
-0.2124
-2.468
-3.2651
2.0005
-4.0426
-4.2695
-3.4226
2.8665
0.0606
3.7326
2.8665
0.0606
1.4636
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
14
15
16
17
17
18
19
21
22
25
30
30
31
32
33
34
12
17
12
18
14
19
15
16
20
18
21
22
20
25
26
26
31
32
33
34
35
35
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
741
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04100800000C0CA1DE0232CFB2C81608AC0325F25C0283F8A0612A3848983D76EC980F26B2E4B19F87782AE4D411FAE807B4C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-[4-(2-anilino-2-oxo-ethoxy)-3-ethoxy-phenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)-3-butenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)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-[3-ethoxy-4-(2-oxidanylidene-2-phenylazanyl-ethoxy)phenyl]but-3-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-[4-(2-anilino-2-keto-ethoxy)-3-ethoxy-phenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H24N2O5S/c1-2-33-23-15-18(12-13-22(23)34-17-25(30)28-20-8-4-3-5-9-20)14-19(16-26(31)32)27-29-21-10-6-7-11-24(21)35-27/h3-15H,2,16-17H2,1H3,(H,28,30)(H,31,32)/b19-14+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CHTQPQIYQHIJIU-XMHGGMMESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.140593
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H24N2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.55486
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
126
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.140593
35
0
0
0
1
1
0
0
1
3