4474351
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14.6581
7.3564
5.5963
8.1934
11.0133
8.8377
11.8935
9.1165
7.8564
6.8564
9.9255
10.7345
9.9255
10.4255
9.4255
11.6856
9.0594
8.1654
10.7915
9.0594
12.4287
10.7915
9.9255
8.1934
7.3274
13.3798
12.2208
6.5474
7.3274
14.1229
12.9639
13.915
6.4614
4.8532
3.9021
3.6942
3.159
2.7431
2.2079
2
9.1681
8.5225
11.3284
11.3284
9.9255
8.4055
8.804
7.1154
6.7168
13.5087
11.6311
12.4831
7.5394
7.938
14.7126
12.835
6.1514
5.9244
6.7714
4.5621
5.3417
4.155
3.2879
2.6142
1.7472
1.4103
4.4776
2.3889
2.1101
-1.4776
3.8702
3.8702
0.823
2.1101
0.8501
0.8501
1.5224
2.1101
0.5224
3.0612
3.0612
1.8011
0.0224
1.8011
0.0224
-0.9776
2.4702
-0.9776
-1.4776
-2.4776
-2.9776
2.1612
3.4484
1.8011
-3.9776
2.8304
4.1175
3.8085
-4.4776
1.441
1.75
2.7282
1.0809
3.0372
1.3899
2.3681
1.1365
0.3324
0.3324
-1.2876
-2.0976
-3.0602
-2.37
-2.395
-3.0853
1.5548
3.64
0.6314
-4.5603
-3.87
2.6388
4.724
-3.9407
-4.7876
-5.0146
0.8936
1.0593
3.143
0.4744
3.6436
0.9751
2.5596
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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
909
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B3800640000000000000000000000000162C000003060C000000000000001D400001E06080800000C2EE5D826B31683000608AE02A15230009209026025180D88018E0EC88C263AA5BB3B867828E4C71388B907BCC8B08E04000100000000000800020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxy-methylene]pyrrolidine-2,3-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(phenylmethylthio)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-oxidanyl-methylidene]-1-[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[5-(benzylthio)-1,3,4-thiadiazol-2-yl]-5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxy-methylene]pyrrolidine-2,3-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C30H26ClN3O4S2/c1-2-3-16-38-23-11-7-10-21(17-23)25-24(26(35)20-12-14-22(31)15-13-20)27(36)28(37)34(25)29-32-33-30(40-29)39-18-19-8-5-4-6-9-19/h4-15,17,25,35H,2-3,16,18H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RTVSQLQADZABBW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
7.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
591.105326
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C30H26ClN3O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
592.12814
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=CC=CC(=C1)C2C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C(=O)N2C4=NN=C(S4)SCC5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=CC=CC(=C1)C2C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C(=O)N2C4=NN=C(S4)SCC5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
591.105326
40
1
0
1
1
0
1
0
1
3