6278271
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
46
47
48
16
8
8
8
7
6
6
6
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
1
1
2
2
3
3
4
5
5
6
6
6
7
7
8
8
9
9
9
10
10
11
11
12
12
13
14
14
14
15
15
16
16
17
18
19
20
21
22
22
23
24
24
25
25
26
26
27
29
29
29
12
19
7
8
28
29
28
13
19
7
10
11
30
31
15
16
17
18
22
20
32
21
33
13
24
25
20
21
28
17
34
18
35
36
37
23
38
39
23
40
41
26
42
27
43
27
44
45
46
47
48
1
1
1
1
1
1
2
1
2
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
2
2
2
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
22
9
40
23
41
19
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
46
47
48
4.6783
10.7619
15.7619
15.7619
4.6783
12.2619
11.2619
9.7619
7.7619
12.7619
12.7619
3.732
3.732
14.2619
9.2619
9.2619
8.2619
8.2619
5.2619
13.7619
13.7619
6.7619
6.2619
2.866
2.866
2
2
15.2619
16.7619
10.6793
11.3695
12.4519
12.4519
9.5719
9.5719
7.9519
7.9519
14.0719
14.0719
6.4519
6.5719
2.866
2.866
1.4631
1.4631
16.7619
17.3819
16.7619
1.6038
-0.067
-1.799
-0.067
-0.0057
-0.933
-0.933
-0.067
-0.067
-1.799
-0.067
1.299
0.299
-0.933
-0.933
0.799
-0.933
0.799
0.799
-1.799
-0.067
-0.067
0.799
1.799
-0.201
1.299
0.299
-0.933
-1.799
-1.1451
-1.5436
-2.336
0.4699
-1.47
1.336
-1.47
1.336
-2.336
0.4699
-0.6039
1.336
2.419
-0.821
1.609
-0.011
-2.419
-1.799
-1.179
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
8
8
9
9
10
11
12
12
13
14
14
15
16
24
25
26
12
19
13
19
10
11
15
16
17
18
20
21
13
24
25
20
21
17
18
26
27
27
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
552
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E98798C8308E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H19NO3S/c1-27-24(26)19-11-6-18(7-12-19)16-28-20-13-8-17(9-14-20)10-15-23-25-21-4-2-3-5-22(21)29-23/h2-15H,16H2,1H3/b15-10+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PLKPUFZDTYRTCF-XNTDXEJSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.108564
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H19NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.47756
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
76.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.108564
29
0
0
0
1
1
0
0
1
1