6540449
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
53
17
17
16
16
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
1
1
1
1
1
1
-1
6
1
2
3
4
4
5
5
6
6
6
7
7
7
8
8
9
9
10
11
12
13
14
14
15
15
16
16
16
17
17
17
18
18
19
19
20
20
21
21
22
22
23
23
26
26
27
27
28
24
25
10
12
11
13
8
12
16
9
13
17
10
14
11
15
18
19
20
21
22
29
23
30
31
32
33
34
35
36
24
37
25
38
26
39
27
40
24
41
25
42
28
43
28
44
45
1
1
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
2
2
1
2
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
13
5
7
21
27
40
1
1
20
12
39
26
43
28
2
1
27
21
44
28
45
26
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
5.3648
0
9.8258
3.5443
8.2228
3.5443
9.6166
2.5981
9.8258
2.5981
8.9598
4.1279
8.6279
1.732
10.6919
3.855
10.2845
1.732
8.9598
5.1279
8.1279
0.866
10.6919
0.866
9.8258
5.6279
7.1279
6.6279
1.732
11.2288
4.4443
4.0476
3.2656
10.7459
10.6985
9.823
1.732
8.4229
5.4379
8.4379
0.3291
11.2288
5.3179
6.8179
6.9379
0
8.169
2.496
8.3643
5.6631
9.9737
6.4679
9.669
5.496
8.669
4.996
9.169
6.5709
10.169
4.996
10.9243
7.2122
8.169
3.996
9.169
7.437
9.669
3.996
8.669
3.496
8.303
7.437
8.303
10.789
5.306
10.7316
11.5136
11.1169
6.7981
7.6736
7.6262
7.549
3.686
9.7059
7.9739
9.979
3.686
7.766
6.9
8.8399
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
6
6
8
8
9
9
10
11
14
15
18
19
22
23
10
12
8
12
10
14
11
15
18
19
22
23
24
25
24
25
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
573
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B0000660200000000000000000000000162C0000030600000000000005801F400001C0600000000080A81562432C1B30C1008A4012462440083F0A0610F3848D83C3866980820A2E19391842008608000E8C8071000000000004000100001000000800020000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2Z)-6-chloro-2-[(2E,4E)-5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2Z)-6-chloro-2-[(2E,4E)-5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2Z)-6-chloro-2-[(2E,4E)-5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2Z)-6-chloranyl-2-[(2E,4E)-5-(6-chloranyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2Z)-6-chloro-2-[(2E,4E)-5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H17Cl2N2S2.HI/c1-24-16-10-8-14(22)12-18(16)26-20(24)6-4-3-5-7-21-25(2)17-11-9-15(23)13-19(17)27-21;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CTPYJHSTHMFAOB-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
557.925494
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H17Cl2IN2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
559.31355
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2=C(C=C(C=C2)Cl)SC1=CC=CC=CC3=[N+](C4=C(S3)C=C(C=C4)Cl)C.[I-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN\1C2=C(C=C(C=C2)Cl)S/C1=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)Cl)C.[I-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
60.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
557.925494
28
0
0
0
3
3
0
0
2
1