60378875
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
16
16
8
8
8
7
7
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
2
2
3
3
4
4
5
6
6
7
8
8
9
10
11
11
12
12
13
13
14
14
14
15
15
16
17
17
18
19
19
21
21
22
22
23
24
24
24
8
10
11
14
17
20
18
24
20
9
10
25
9
12
13
11
26
27
15
28
16
29
20
30
31
16
32
33
18
19
21
23
34
22
35
23
25
36
37
38
39
1
1
1
1
1
1
1
1
2
1
2
3
1
2
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
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
4.6783
6.7619
9.2619
8.2619
7.7619
4.6783
11.7619
3.732
3.732
5.2619
6.2619
2.866
2.866
7.7619
2
2
9.7619
9.2619
10.7619
8.2619
9.7619
10.7619
11.2619
7.7619
11.2619
6.8445
6.1542
2.866
2.866
8.3445
7.6542
1.4631
1.4631
11.0719
9.4519
11.8819
7.2249
7.4519
8.2988
3.3358
1.6651
0.799
-0.933
-0.067
1.7264
-3.5311
3.0311
2.0311
2.5311
2.5311
3.5311
1.5311
1.6651
3.0311
2.0311
-0.067
-0.933
-0.067
0.799
-1.799
-1.799
-0.933
-1.799
-2.6651
2.7431
3.1417
4.1511
0.9111
1.8771
2.2756
3.3411
1.7211
0.4699
-2.336
-0.933
-1.489
-2.336
-2.109
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
6
6
8
8
9
12
13
15
17
17
18
19
21
22
8
10
9
10
9
12
13
15
16
16
18
19
21
23
22
23
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
510
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
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
00000371C07B300060000000000000000000000000016000000030600000000000005801F400001E04000000000C0C85DE02B2CFB2081408BC0724F24C00A3F8A0612A3848983C36EC980DA6A2E4B19B863A2AE4C011EAE80F90C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4-cyano-2-methoxy-phenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylmethylthio)acetic acid (4-cyano-2-methoxyphenyl) ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4-cyano-2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4-cyano-2-methoxy-phenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylmethylthio)acetic acid (4-cyano-2-methoxy-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H14N2O3S2/c1-22-15-8-12(9-19)6-7-14(15)23-18(21)11-24-10-17-20-13-4-2-3-5-16(13)25-17/h2-8H,10-11H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BIABJUFXBIAAFM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
370.044584
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H14N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
370.44536
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C#N)OC(=O)CSCC2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C#N)OC(=O)CSCC2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
126
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
370.044584
25
0
0
0
0
0
0
0
1
1