4491688
1
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50
16
16
8
8
8
8
8
8
7
7
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7
6
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6
6
6
6
6
6
6
6
6
6
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6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
-1
12
1
1
1
1
1
2
2
3
3
6
7
8
9
9
10
10
11
11
11
12
13
13
13
14
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14
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30
31
32
4
5
9
17
24
25
15
16
27
12
12
13
14
23
25
25
27
46
30
15
33
34
16
35
36
37
38
39
40
18
19
21
41
22
42
21
22
23
43
44
24
45
27
28
29
31
47
32
48
31
32
49
50
2
2
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
2
1
2
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
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32
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34
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45
46
47
48
49
50
3
2.5
3
4
2
2.6865
5.6254
7.0267
3
3.809
4.0878
6.0322
2.134
3.866
2.134
3.866
3
2.134
3.866
3
2.134
3.866
3
2.191
3.5
4.2688
3.681
3.8621
5.2634
5.4444
4.4499
5.8511
1.5234
1.9219
4.0781
4.4766
1.9219
1.5234
4.4766
4.0781
1.597
4.403
1.597
4.403
1.6013
4.7044
3.2455
5.5155
4.1977
6.4677
4.2055
-1.3333
7.2055
4.2055
4.2055
-3.1604
-7.2055
-6.1874
5.2055
-0.3823
-2.1424
-6.292
5.7055
5.7055
6.7055
6.7055
3.2055
2.7055
2.7055
1.2055
1.7055
1.7055
0.2055
-0.3823
-1.3333
-3.8649
-3.0559
-4.7785
-3.7604
-5.483
-5.5875
-4.5694
5.8132
5.1229
5.1229
5.8132
7.2881
6.5978
6.5978
7.2881
3.0155
3.0155
1.3955
1.3955
-0.1907
-2.0775
-4.8433
-3.194
-6.1539
-4.5046
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
10
10
17
17
18
19
20
20
23
26
26
28
29
30
30
24
25
23
25
18
19
21
22
21
22
24
28
29
31
32
31
32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
764
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07BB8006000000000000000000000000001600000003C608000000000000001D000001E04144000000C08E5DE06B1D192D8540AAD0325727770C2F0B9650A3929883D3864DA8A20B2A09D9187210868810298C9A71889809E18000000000000003000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(4-morpholinosulfonylphenyl)thiazol-2-yl]-4-nitro-benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-[4-(4-morpholinylsulfonyl)phenyl]-2-thiazolyl]-4-nitrobenzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]-4-nitro-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(4-morpholinosulfonylphenyl)thiazol-2-yl]-4-nitro-benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H18N4O6S2/c25-19(15-1-5-16(6-2-15)24(26)27)22-20-21-18(13-31-20)14-3-7-17(8-4-14)32(28,29)23-9-11-30-12-10-23/h1-8,13H,9-12H2,(H,21,22,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UICHFTGMXUMBLQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
474.066776
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H18N4O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
474.51012
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
171
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
474.066776
32
0
0
0
0
0
0
0
1
3