4829516
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4.6783
7.4226
8.0406
13.7639
4.6783
7.2619
8.3497
9.3007
9.3007
8.3497
7.7619
7.0625
8.7098
6.7535
8.4008
10.1097
6.7619
11.0233
6.2619
11.1278
11.8323
12.8504
12.0414
12.7458
5.2619
14.5729
13.8684
6.7619
14.782
15.4865
3.732
3.732
2.866
2.866
2
2
9.9173
9.4296
8.6018
7.8127
9.2572
9.0915
7.0409
6.4485
8.4224
9.0147
6.2061
6.3718
10.0449
6.4519
10.6262
11.7675
12.1062
13.2474
14.1269
14.9196
13.7185
13.25
15.7387
16.0529
15.0342
15.3484
14.5298
15.2343
2.866
2.866
1.4631
1.4631
2.2028
-3.1301
-1.228
1.0712
0.5933
3.1301
-0.277
1.0321
0.0321
1.3411
0.5321
-1.4359
-1.9712
-2.387
-2.9222
-0.5557
0.5321
-0.149
1.3981
0.8455
-0.7368
0.6645
1.2523
-0.33
1.3981
0.4834
2.0657
2.2641
2.4725
0.8902
1.8981
0.8981
2.3981
0.3981
1.8981
0.8981
0.9672
1.6385
1.9075
1.6511
-2.2622
-1.4826
-0.8163
-1.3496
-3.5418
-3.0085
-2.0959
-2.8756
-1.1723
-0.0049
1.21
-1.3534
1.8689
-0.6945
0.0527
-0.0306
2.6673
2.0225
0.3238
1.1423
1.9061
2.7246
3.0389
1.4566
3.0181
-0.2219
2.2081
0.5881
8
8
8
8
1
1
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
9
17
18
18
20
21
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22
31
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32
33
34
35
25
31
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32
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36
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
899
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
00000371F07BA0004000000000000000000000000001620000003C608000000000005801F400001E04000000000C08E1DE0632C1B3081408B40724624400A3F0A0610A3848983C3864980AA0A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-[3-[[4-(diethylamino)phenyl]methylene]-2-morpholino-cyclopenten-1-yl]prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-[3-[[4-(diethylamino)phenyl]methylidene]-2-(4-morpholinyl)-1-cyclopentenyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-yl-cyclopenten-1-yl]prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-[3-[4-(diethylamino)benzylidene]-2-morpholino-cyclopenten-1-yl]acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C30H32N4OS/c1-3-33(4-2)26-13-9-22(10-14-26)19-23-11-12-24(29(23)34-15-17-35-18-16-34)20-25(21-31)30-32-27-7-5-6-8-28(27)36-30/h5-10,13-14,19-20H,3-4,11-12,15-18H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZTJOUKDDAYRXCL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.229683
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C30H32N4OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.66628
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=CC=C(C=C1)C=C2CCC(=C2N3CCOCC3)C=C(C#N)C4=NC5=CC=CC=C5S4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=CC=C(C=C1)C=C2CCC(=C2N3CCOCC3)C=C(C#N)C4=NC5=CC=CC=C5S4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
80.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.229683
36
0
0
0
2
0
2
0
1
1