22307088
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
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
16
8
8
8
8
7
7
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
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
1
1
1
1
1
1
1
1
2
2
3
4
4
5
6
6
6
7
7
8
8
8
9
9
9
10
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
21
22
22
22
23
23
24
24
25
25
26
26
26
27
27
27
29
29
30
30
31
32
33
33
34
34
35
36
36
36
11
12
13
26
10
18
22
28
9
10
11
11
19
23
28
53
13
37
38
12
14
39
40
15
41
16
17
20
42
21
43
20
21
24
25
44
45
28
46
47
29
30
33
48
34
49
50
51
52
31
32
36
31
54
32
55
56
57
35
58
35
59
60
61
62
63
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
12
1
10
14
41
15
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
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
5.5686
9.6236
6.5856
4.5981
4.5981
7.0468
6.9535
2.866
8.0413
6.3776
6.5468
5.4641
8.6291
4.5981
4.5981
3.732
5.4641
4.5981
6.3657
3.732
5.4641
3.732
2.866
6.7725
5.3712
10.2114
2.866
3.732
2
3.732
2
3.732
6.1847
4.7834
5.1902
2.866
7.8704
8.5986
8.8
8.0718
4.0611
3.1951
6.001
3.1951
6.001
3.52
3.1215
7.3891
5.119
10.713
10.5758
9.7098
2.3291
1.4631
4.269
1.4631
4.269
6.4369
4.1668
4.8257
2.246
2.866
3.486
3.9207
3.8626
1.5413
-1.5738
-3.5738
3.2626
5.0422
-3.5738
3.1581
2.5195
4.1287
2.9262
3.9671
2.4262
1.4262
0.9262
0.9262
-0.5738
5.8512
-0.0738
-0.0738
-2.0738
-4.5738
6.7648
5.7467
4.6716
-6.5738
-3.0738
-5.0738
-5.0738
-6.0738
-6.0738
7.5738
6.5557
7.4692
-7.5738
2.5621
2.8863
4.5631
4.2389
2.7362
1.2362
1.2362
-0.3838
-0.3838
-1.4912
-2.1814
6.8296
5.1803
4.3072
5.1732
5.036
-3.2638
-4.7638
-4.7638
-6.3838
-6.3838
8.1402
6.4909
7.9708
-7.5738
-8.1938
-7.5738
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
15
15
16
17
18
18
19
19
23
23
24
25
27
27
29
30
33
34
16
17
20
21
20
21
24
25
29
30
33
34
31
32
31
32
35
35
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
795
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38004000000000000000000000000001600000003060C0000000000000015000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E28000000000000005000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]-N-(p-tolyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-5-thiazolidinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[(E)-[3-(2-methoxyethyl)-4-oxidanylidene-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[(E)-[4-keto-3-(2-methoxyethyl)-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]-N-(p-tolyl)acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H27N3O4S/c1-20-8-12-23(13-9-20)29-26(32)19-35-24-14-10-21(11-15-24)18-25-27(33)31(16-17-34-2)28(36-25)30-22-6-4-3-5-7-22/h3-15,18H,16-17,19H2,1-2H3,(H,29,32)/b25-18+,30-28?
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
HNVUTIWVMYNGHE-VOCGCAAWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.172227
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H27N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.59668
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N(C(=NC4=CC=CC=C4)S3)CCOC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)N(C(=NC4=CC=CC=C4)S3)CCOC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.172227
36
0
0
0
1
1
0
0
1
3