4484463
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42
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5.5443
2
6.4796
9.3712
9.4758
7.4067
5.1414
7.1279
5.5443
7.7157
8.6668
7.4067
8.6668
7.7157
9.4758
6.1279
6.4285
8.0758
10.3893
6.1195
6.7886
7.7668
7.5089
6.8397
7.1488
11.1983
10.4938
4.5981
4.5981
7.1998
8.487
11.4074
12.1119
11.0938
12.2164
3.732
3.732
11.5119
2.866
2.866
4.8323
7.1033
6.0137
8.6822
7.9237
8.1816
6.2923
6.458
7.6962
7.5305
9.9922
8.6159
9.0935
8.3581
6.6102
7.0083
7.7895
9.8728
12.6135
10.4772
11.029
11.7104
12.7828
3.732
3.732
12.1285
11.5767
10.8953
2.3291
4.2427
4.6408
5.422
3.9255
4.1208
-1.4925
1.0385
4.2086
4.8809
-0.0062
3.1208
2.316
2.3118
2.6208
1.3607
3.6208
3.9298
2.033
3.1208
1.1528
0.6176
2.4397
0.2017
-0.5414
-0.3335
-3.9298
-3.1867
-2.2356
1.852
3.4343
3.6208
2.6208
-4.8809
-3.7219
3.841
2.2587
0.8574
3.2532
4.1208
2.1208
4.8355
3.6208
2.6208
-0.9572
2.2148
1.6136
0.7465
-4.3906
-0.7942
-2.8956
-3.6752
-2.5267
-1.747
3.7987
-4.3283
-3.593
-3.1154
-4.6893
-5.4705
-5.0724
0.6741
1.8943
0.9222
0.2408
0.7926
3.5054
4.7408
1.5008
4.7707
5.4521
4.9003
2.3108
-0.7656
-1.5469
-1.1488
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
993
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07F3900400000000000000000000000000162C000003060C000000000005801F400001F04000800000D2CE1DE0E33D7B3081608AC03A572740083F8A9612A3849983DBEECD88D26BAE4B9BB86782AECC713CAF927BCD8F38EE000030000104100C000060000208200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(2,5-dimethylphenyl)-hydroxy-methylene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-isopentyloxy-3-methoxy-phenyl)pyrrolidine-2,3-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(2,5-dimethylphenyl)-oxidanyl-methylidene]-1-(6-fluoranyl-1,3-benzothiazol-2-yl)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(2,5-dimethylphenyl)-hydroxy-methylene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-isoamoxy-3-methoxy-phenyl)pyrrolidine-2,3-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H31FN2O5S/c1-17(2)12-13-40-24-11-8-20(15-25(24)39-5)28-27(29(36)22-14-18(3)6-7-19(22)4)30(37)31(38)35(28)32-34-23-10-9-21(33)16-26(23)41-32/h6-11,14-17,28,36H,12-13H2,1-5H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JNIUAOFLSIVNEI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
7.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
574.193771
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H31FN2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
574.662343
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C(C=C1)C)C(=C2C(N(C(=O)C2=O)C3=NC4=C(S3)C=C(C=C4)F)C5=CC(=C(C=C5)OCCC(C)C)OC)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C(C=C1)C)C(=C2C(N(C(=O)C2=O)C3=NC4=C(S3)C=C(C=C4)F)C5=CC(=C(C=C5)OCCC(C)C)OC)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
574.193771
41
1
0
1
1
0
1
0
1
14