49879767
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11.5738
2
11.9686
8.0622
10.0216
15.5886
6.3301
11.7429
13.2375
5.4641
12.1497
10.7648
12.2429
10.6603
11.5619
9.7942
9.7942
8.9282
10.6603
13.8252
8.9282
10.6603
9.7942
7.1962
14.8198
13.4185
11.3808
15.4075
14.0063
15.0008
6.3301
4.5981
4.5981
3.732
3.732
2.866
2.866
16.5831
12.6637
12.5804
11.0479
11.1312
9.2573
11.1972
8.3913
11.1972
9.7942
6.7976
7.5947
15.0719
12.8019
11.8824
11.0164
10.8792
16.0241
13.7541
5.4641
5.135
3.732
3.732
2.3291
16.5183
17.1997
16.6479
-0.9805
-0.5738
3.2648
-2.0738
1.0899
2.8942
-1.0738
0.6287
-0.3419
-2.5738
1.5422
0.4207
-0.2374
-0.5738
2.3512
-1.0738
-2.0738
-2.5738
-2.5738
0.4671
-3.5738
-3.5738
-4.0738
-2.5738
0.3626
1.3807
4.0738
1.1716
2.1897
2.0852
-2.0738
-2.0738
-1.0738
-2.5738
-0.5738
-2.0738
-1.0738
2.7896
1.1955
1.9882
2.6979
1.9052
-0.7638
-2.2638
-3.8838
-3.8838
-4.6938
-3.0487
-3.0487
-0.2038
1.4455
4.4382
4.5754
3.7094
1.1068
2.7561
-3.1938
-0.7638
-3.1938
0.0462
-2.3838
2.173
2.7248
3.4062
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
855
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B39004000000000000000000000000001600000003060C0000000000000015000001F04100000000C0CE1D80E33C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E987B0C0200E00400000000800000080000000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-fluorophenyl)-2-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-fluorophenyl)-2-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-fluorophenyl)-2-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-fluorophenyl)-2-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(4-fluorophenyl)-2-[2-[(Z)-[4-keto-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H26FN3O5S/c1-35-16-15-32-27(34)25(38-28(32)31-22-11-13-23(36-2)14-12-22)17-19-5-3-4-6-24(19)37-18-26(33)30-21-9-7-20(29)8-10-21/h3-14,17H,15-16,18H2,1-2H3,(H,30,33)/b25-17-,31-28?
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BFAKMDDHMAEVEK-ZLVHZUDPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
535.15772
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H26FN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
535.586543
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COCCN1C(=O)C(=CC2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)SC1=NC4=CC=C(C=C4)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COCCN1C(=O)/C(=C/C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)/SC1=NC4=CC=C(C=C4)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
535.15772
38
0
0
0
1
1
0
0
1
3