53384795
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
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
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
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
13
13
14
14
15
16
18
18
18
19
19
19
20
20
20
21
21
22
23
23
24
24
26
26
27
17
21
25
51
25
6
7
8
17
22
13
14
20
28
29
19
30
31
11
12
17
12
15
16
18
32
33
34
15
35
16
36
37
38
25
39
40
41
45
46
42
43
44
22
23
24
26
47
27
48
27
49
50
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
9
11
17
12
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
4.6783
9.2619
7.7619
4.7619
4.6783
5.2619
5.2619
3.7619
6.2619
6.2619
6.7619
6.7619
4.7619
6.2619
5.2619
6.7619
5.2619
7.7619
3.2619
4.7619
3.732
3.732
2.866
2.866
8.2619
2
2
5.7368
5.7368
3.8695
3.1793
6.8695
6.1793
7.3819
4.1419
6.5719
4.9519
7.3819
7.6542
8.3445
2.7249
4.2249
4.4519
5.2988
2.9519
3.7988
2.866
2.866
1.4631
1.4631
9.5719
2.5368
3.4641
4.3301
-2.5981
0.9273
-1.732
-3.4641
-2.5981
1.732
0
2.5981
0.866
-0.866
-1.732
0
-0.866
1.732
2.5981
-3.4641
-4.3301
2.232
1.232
2.732
0.7321
3.4641
2.232
1.232
-3.8626
-3.0656
-1.9875
-2.386
3.2087
2.8101
0.866
-0.866
-2.269
0.5369
-0.866
1.9875
2.386
-3.1541
-4.0201
-4.8671
-4.6401
-4.001
-3.7741
3.352
0.1121
2.542
0.9221
4.001
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
10
10
13
14
21
21
22
23
24
26
17
21
17
22
13
14
15
16
15
16
22
23
24
26
27
27
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
512
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E09191846008648000E8C8079891020E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]-4-pentenoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)/b17-15-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AHFVXMGYPPLGIL-ICFOKQHNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
380.155849
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H24N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
380.50316
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C1=CC=C(C=C1)/C=C(/CCC(=O)O)\C2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
81.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
380.155849
27
0
0
0
1
1
0
0
1
1