52440880
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
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
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
6
6
6
7
7
8
8
9
10
10
11
11
11
12
12
12
13
13
14
14
15
15
17
18
18
19
20
20
21
21
22
22
23
24
24
24
16
18
6
7
9
24
16
19
25
11
12
26
8
9
10
13
14
15
27
28
32
33
29
30
31
17
34
17
35
16
25
36
19
20
21
22
37
23
38
23
39
40
41
42
43
1
1
1
1
1
1
2
1
3
1
1
1
2
1
1
1
2
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
10
8
27
15
16
25
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
4.6783
7.7619
6.7619
4.6783
7.2619
8.2619
6.7619
6.2619
6.2619
6.7619
7.7619
9.2619
5.2619
5.2619
6.2619
5.2619
4.7619
3.732
3.732
2.866
2.866
2
2
6.2619
6.7619
8.5719
7.3819
7.2249
9.2619
9.8819
9.2619
7.4519
8.2988
4.9519
4.9519
4.1419
2.866
2.866
1.4631
1.4631
5.7249
5.9519
6.7988
2.5368
-0.866
-2.5981
0.9273
3.4641
-1.732
-0.866
0
-1.732
0.866
-2.5981
-1.732
0
-1.732
1.732
1.732
-0.866
2.232
1.232
2.732
0.7321
2.232
1.232
-3.4641
2.5981
-1.1951
0.866
-2.2881
-2.3521
-1.732
-1.112
-3.135
-2.9081
0.5369
-2.269
-0.866
3.352
0.1121
2.542
0.9221
-3.1541
-4.001
-3.7741
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
7
7
8
9
13
14
18
18
19
20
21
22
16
18
16
19
8
9
13
14
17
17
19
20
21
22
23
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
527
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
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
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0300E00000100000841000000020000108200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2-isopropoxy-3-methoxy-phenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-propan-2-yloxy-phenyl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2-isopropoxy-3-methoxy-phenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H18N2O2S/c1-13(2)24-19-14(7-6-9-17(19)23-3)11-15(12-21)20-22-16-8-4-5-10-18(16)25-20/h4-11,13H,1-3H3/b15-11-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MOFFOVJKYZEVRK-PTNGSMBKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.108899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H18N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.43412
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)OC1=C(C=CC=C1OC)C=C(C#N)C2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)OC1=C(C=CC=C1OC)/C=C(/C#N)\C2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
83.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.108899
25
0
0
0
1
1
0
0
1
1