6374482
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2.866
5.9641
5.9641
6.9152
3.732
7.1962
3.732
5.4641
8.0622
5.4641
6.2731
4.6551
4.9641
4.5981
6.3301
4.5981
6.3301
5.4641
3.732
5.4641
7.1962
3.732
4.5981
2.866
4.5981
2.866
3.732
2.866
2.866
3.732
2
3.732
2
2.866
6.2215
6.8395
6.5831
4.3451
4.0887
4.3576
5.0289
3.1951
6.0841
5.4641
4.8441
5.135
2.3291
5.135
2.3291
2.2554
2.654
4.269
1.4631
4.269
1.4631
7.0194
-6.0194
-7.0194
-6.3284
-3.4806
-3.4806
2.5194
-3.4806
-0.9806
-4.4806
-5.0684
-5.0684
-6.0194
-2.9806
-2.9806
-1.9806
-1.9806
-1.4806
-1.4806
-0.4806
-1.4806
-0.4806
0.0194
0.0194
1.0194
1.0194
1.5194
3.0194
4.0194
4.5194
4.5194
5.5194
5.5194
6.0194
-4.0947
-5.3205
-4.5314
-4.5314
-5.3205
-6.1483
-6.636
-1.7906
-0.4806
0.1394
-0.4806
-0.2906
-0.2906
1.3294
1.3294
3.1271
2.4368
4.2094
4.2094
5.8294
5.8294
3
8
8
8
8
8
8
8
8
8
8
8
8
10
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800440000000000000000000000000120000000306080000000000000014000001E06000000000C2EE5D826B2068300040A980621521070E208002025100888010E0AC80CA632A5B31A863820A4C631A8A98780C0200E24000000000000004800000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxo-pyridine-3-carbonitrile
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxo-3-thiolanyl)-4-methyl-2,6-dioxo-3-pyridinecarbonitrile
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-1-[1,1-bis(oxidanylidene)thiolan-3-yl]-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-bis(oxidanylidene)pyridine-3-carbonitrile
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[4-(4-chlorobenzyl)oxybenzylidene]-1-(1,1-diketothiolan-3-yl)-2,6-diketo-4-methyl-nicotinonitrile
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H21ClN2O5S/c1-16-22(24(29)28(25(30)23(16)13-27)20-10-11-34(31,32)15-20)12-17-4-8-21(9-5-17)33-14-18-2-6-19(26)7-3-18/h2-9,12,20H,10-11,14-15H2,1H3/b22-12+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QUNRDYCPVGRBCD-WSDLNYQXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
496.08597
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H21ClN2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
496.96264
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C(=O)N(C(=O)C1=CC2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl)C4CCS(=O)(=O)C4)C#N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC\1=C(C(=O)N(C(=O)/C1=C/C2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl)C4CCS(=O)(=O)C4)C#N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
496.08597
34
1
0
1
1
1
0
0
1
1