1883064
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9.499
8.1097
9.7734
6.3301
6.5575
4.5981
2.866
5.4641
8.2788
8.9282
4.5981
3.732
3.732
2.866
5.4641
6.3301
2
7.1962
6.3301
7.1962
6.3301
4.5981
8.0622
7.1962
7.3007
8.6856
8.0622
8.7788
9.6801
10.0868
10.2679
11.0813
11.2624
11.6691
5.2087
4.8101
3.3335
4.1306
4.1306
3.3335
2.2554
2.654
2.31
1.4631
1.69
5.7932
4.2881
4.0611
4.9081
8.3722
8.5991
7.7522
8.7288
8.084
10.0157
11.3335
11.6268
12.2857
4.2215
-0.1283
0.5103
-4.2215
1.9421
-1.2215
-0.2215
-2.7215
1.4809
-3.7215
-0.2215
-1.7215
0.2785
-1.2215
-1.7215
-1.2215
0.2785
-1.7215
-3.2215
-2.7215
-0.2215
-3.2215
-1.2215
0.2785
1.273
2.3944
-3.2215
0.6149
2.499
3.4125
1.69
3.517
1.7945
2.708
-0.3292
0.3611
-2.1965
-2.1965
0.7534
0.7534
-1.1139
-1.8041
0.8154
0.5885
-0.2585
0.0885
-2.6846
-3.5315
-3.7585
-1.7585
-0.9115
-0.6846
3.0129
2.5444
1.1236
4.0834
1.2929
2.7728
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB0006400000000000000000000000001600000003C4080000000000000010000001E06000000000C02C1D8243300830000089C0621525000A200006005180888010806C888E0228193119420086887028889871080000E00000000000100000000000000020000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-pyridine-3-carbonitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-5-thiazolidinylidene]methyl]-1,4-dimethyl-6-(4-methyl-1-piperazinyl)-2-oxo-3-pyridinecarbonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxidanylidene-pyridine-3-carbonitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(Z)-[3-(2-chlorobenzyl)-4-keto-2-thioxo-thiazolidin-5-ylidene]methyl]-2-keto-1,4-dimethyl-6-(4-methylpiperazino)nicotinonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C24H24ClN5O2S2/c1-15-17(21(28(3)22(31)18(15)13-26)29-10-8-27(2)9-11-29)12-20-23(32)30(24(33)34-20)14-16-6-4-5-7-19(16)25/h4-7,12H,8-11,14H2,1-3H3/b20-12-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ODAIYMPTBFFVTR-NDENLUEZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
513.105995
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H24ClN5O2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
514.06266
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)N(C(=C1C=C2C(=O)N(C(=S)S2)CC3=CC=CC=C3Cl)N4CCN(CC4)C)C)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)N(C(=C1/C=C\2/C(=O)N(C(=S)S2)CC3=CC=CC=C3Cl)N4CCN(CC4)C)C)C#N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
128
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
513.105995
34
0
0
0
1
1
0
0
1
1