8866832
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
16
8
8
7
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
2
2
3
4
4
5
5
5
6
6
6
8
8
8
9
9
10
10
11
11
12
13
13
14
14
15
15
15
16
16
17
17
18
19
21
21
22
23
23
23
7
11
20
40
20
7
12
6
7
9
8
24
25
20
26
27
10
28
13
14
12
16
17
18
29
19
30
18
19
23
21
31
22
32
33
34
22
35
36
37
38
39
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
5
6
7
9
10
28
1
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
4.6783
6.2619
7.7619
4.6783
6.2619
6.7619
5.2619
6.2619
6.7619
7.7619
3.732
3.732
8.2619
8.2619
9.7619
2.866
2.866
9.2619
9.2619
6.7619
2
2
10.7619
7.2368
7.2368
5.7869
5.7869
6.4519
7.9519
7.9519
2.866
2.866
9.5719
9.5719
1.4631
1.4631
10.7619
11.3819
10.7619
6.5719
-0.3298
2.3296
1.4636
-1.9392
-1.1345
-0.2685
-1.1345
0.5976
-2.0005
-2.0005
-0.6345
-1.6345
-2.8665
-1.1345
-2.0005
-0.1345
-2.1345
-2.8665
-1.1345
1.4636
-0.6345
-1.6345
-2.0005
-0.667
0.1301
0.9961
0.199
-2.5375
-3.4035
-0.5976
0.4855
-2.7545
-3.4035
-0.5976
-0.3245
-1.9445
-2.6205
-2.0005
-1.3805
2.8665
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
10
10
11
11
12
13
14
15
15
16
17
21
7
11
7
12
13
14
12
16
17
18
19
18
19
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
443
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891020E40000000000001008000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(p-tolyl)pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(p-tolyl)pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H17NO2S/c1-13-6-8-14(9-7-13)12-15(10-11-18(21)22)19-20-16-4-2-3-5-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/b15-12+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
LTYDJQMNXDNFEQ-NTCAYCPXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
323.098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H17NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
323.40878
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
78.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
323.098
23
0
0
0
1
1
0
0
1
1