4135023
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
35
35
16
16
8
8
7
7
7
7
7
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
2
3
3
4
4
5
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
14
14
15
18
18
18
19
19
20
20
21
21
22
22
23
23
25
25
27
28
29
30
31
32
28
30
12
16
14
17
24
26
16
24
37
17
26
38
13
16
15
17
19
32
13
20
21
15
22
23
24
25
32
26
27
28
33
29
34
30
35
31
36
27
39
40
29
41
31
42
43
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
1
2
2
1
2
1
1
2
1
1
1
1
2
1
1
2
1
2
1
2
1
2
1
2
1
1
1
1
1
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
42
43
2
17.2558
5.5443
13.7115
7.1279
12.1279
7.1279
12.1279
5.5443
13.7115
10.1279
4.5981
4.5981
14.6577
14.6577
6.1279
13.1279
8.6279
10.6279
3.732
3.732
15.5238
15.5238
7.6279
9.1279
11.6279
10.1279
2.866
2.866
16.3898
16.3898
9.1279
3.732
3.732
15.5238
15.5238
7.4379
11.8179
8.8179
10.4379
2.3291
16.9267
8.8179
1.866
0.134
1.6708
-0.0613
-0.866
0.866
0.866
-0.866
0.0613
-1.6708
-0.866
1.366
0.366
-0.366
-1.366
0.866
-0.866
0
0
1.866
-0.134
0.134
-1.866
0
0.866
0
0.866
1.366
0.366
-0.366
-1.366
-0.866
2.486
-0.754
0.754
-2.486
1.403
-1.403
1.403
1.403
0.056
-1.676
-1.403
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
4
4
9
9
10
10
11
11
12
12
13
14
14
15
18
18
19
20
21
22
23
25
28
30
12
16
14
17
13
16
15
17
19
32
13
20
21
15
22
23
25
32
27
28
29
30
31
27
29
31
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
722
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07BB000601800000000000000000000000162C000003C608000000000005801FE00001E0450000001AC08C1DE043DD1B2C81008AC033577740083F0A9770A3D49D83DB864F88860FAE0DDB1942188688102C8CBF71809001C00002000080001000000400010000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2,N5-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2,N5-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-N,5-N-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2,N5-bis(6-bromanyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N,N'-bis(6-bromo-1,3-benzothiazol-2-yl)isocinchomeronamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H11Br2N5O2S2/c22-11-2-5-13-16(7-11)31-20(25-13)27-18(29)10-1-4-15(24-9-10)19(30)28-21-26-14-6-3-12(23)8-17(14)32-21/h1-9H,(H,25,27,29)(H,26,28,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WGACYCZMTIEMHE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
588.870044
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H11Br2N5O2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
589.28234
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC2=C(C=C1Br)SC(=N2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=NC5=C(S4)C=C(C=C5)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC2=C(C=C1Br)SC(=N2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=NC5=C(S4)C=C(C=C5)Br
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
153
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
586.872091
32
0
0
0
0
0
0
0
1
9