68353012
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
16
8
8
7
7
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
2
2
3
3
4
4
5
5
5
6
6
6
8
8
9
9
11
11
12
13
13
14
15
15
16
16
17
17
18
18
19
20
21
21
21
22
22
22
23
23
23
7
11
9
17
10
23
7
12
20
40
41
7
8
13
10
24
10
14
12
15
16
14
25
26
18
27
19
28
20
21
19
29
30
22
31
32
33
34
35
36
37
38
39
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
17
2
21
20
5
22
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
41
4.6783
9.2619
8.2619
4.6783
11.2619
6.2619
5.2619
6.7619
8.2619
7.7619
3.732
3.732
6.7619
7.7619
2.866
2.866
9.7619
2
2
10.7619
9.2619
11.2619
7.7619
6.4519
6.4519
8.0719
2.866
2.866
1.4631
1.4631
8.7249
8.9519
9.7988
10.7249
11.5719
11.7988
8.2988
7.4519
7.2249
11.8819
10.9519
0.3717
-0.433
1.299
-1.2377
-0.433
-0.433
-0.433
0.433
-0.433
0.433
0.067
-0.933
-1.299
-1.299
0.567
-1.433
-1.299
0.067
-0.933
-1.299
-2.1651
-2.1651
2.1651
0.9699
-1.836
-1.836
1.187
-2.053
0.377
-1.243
-1.8551
-2.702
-2.4751
-2.4751
-2.702
-1.8551
2.4751
2.702
1.8551
-0.433
0.1039
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
6
6
8
9
9
11
11
12
13
15
16
18
7
11
7
12
8
13
10
10
14
12
15
16
14
18
19
19
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
443
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0C81DE0232C7B2481408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4D011EAE807B0D0120E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]but-2-en-2-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-buten-2-amine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]but-2-en-2-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]but-2-en-2-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(Z)-2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-1-methyl-prop-1-enyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H18N2O2S/c1-11(19)12(2)22-15-9-8-13(10-16(15)21-3)18-20-14-6-4-5-7-17(14)23-18/h4-10H,19H2,1-3H3/b12-11-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SNXYULCBFYWRON-QXMHVHEDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
326.108899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H18N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
326.41272
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=C(C)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C(=C(\C)/OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC)/N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
85.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
326.108899
23
0
0
0
1
1
0
0
1
3