52693681
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
16
8
8
8
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
1
2
2
3
3
4
4
5
5
6
6
7
7
8
9
9
9
10
10
11
11
12
12
13
13
14
14
15
16
17
18
19
19
20
20
21
22
23
23
23
14
17
6
9
8
10
21
23
15
17
7
8
11
13
12
10
24
25
26
27
16
28
16
29
18
30
15
19
20
31
18
32
21
33
22
34
22
35
36
37
38
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
13
7
30
18
32
17
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
3.8047
5.626
5.626
4
2.1953
4.732
3.866
4.732
6.5321
6.5321
3
3.866
3.866
3.5
2.5
3
3
3
4
2
3.5
2.5
3.5
6.7411
7.1429
7.1429
6.7411
2.4631
3.866
4.403
2.4631
2.4631
4.62
1.38
2.19
2.9631
3.19
4.0369
-0.354
2.695
4.7643
-3.8983
-0.354
3.2296
2.7296
4.2296
3.2088
4.2504
3.2296
4.7296
1.7296
-1.3002
-1.3002
4.2296
0.2296
1.2296
-2.1662
-2.1662
-3.0322
-3.0322
-4.7643
2.6251
3.3149
4.1444
4.8341
2.9196
5.3496
1.4196
4.5396
1.5396
-2.1662
-2.1662
-3.5692
-4.4543
-5.3012
-5.0743
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
7
8
11
12
14
14
15
19
20
21
14
17
15
17
7
8
11
12
16
16
15
19
20
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
433
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE807B0C0300E00400104000841000080020800108200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-6-methoxy-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methoxy-1,3-benzothiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methoxy-1,3-benzothiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methoxy-1,3-benzothiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-6-methoxy-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H15NO3S/c1-20-13-6-7-14-16(11-13)23-17(19-14)8-5-12-3-2-4-15-18(12)22-10-9-21-15/h2-8,11H,9-10H2,1H3/b8-5+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HZKAVTPNHCTTFR-VMPITWQZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
325.077264
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H15NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
325.3816
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC2=C(C=C1)N=C(S2)C=CC3=C4C(=CC=C3)OCCO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC2=C(C=C1)N=C(S2)/C=C/C3=C4C(=CC=C3)OCCO4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
68.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
325.077264
23
0
0
0
1
1
0
0
1
1