32702747
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4.6783
6.2619
7.7619
10.7619
4.6783
11.2619
9.7619
11.2619
7.7619
6.2619
12.2619
9.2619
9.2619
6.7619
6.7619
8.2619
8.2619
10.7619
5.2619
6.2619
12.7619
12.7619
3.732
3.732
13.7619
13.7619
14.2619
2.866
2.866
6.7619
2
2
10.6793
11.3695
11.7368
11.7368
9.5719
9.5719
7.2368
7.2368
6.4519
7.9519
7.9519
11.2988
10.4519
10.2249
5.7869
5.7869
12.4519
12.4519
14.0719
14.0719
2.866
2.866
14.8819
1.4631
1.4631
0.3717
3.0311
2.1651
-1.299
-1.2377
-2.1651
-1.299
-0.433
-1.299
-0.433
-2.1651
-0.433
-2.1651
0.433
-1.299
-0.433
-2.1651
0.433
-0.433
1.299
-3.0311
-1.299
0.067
-0.933
-3.0311
-1.299
-2.1651
0.567
-1.433
2.1651
0.067
-0.933
-2.3771
-2.7756
-0.8315
-0.0345
0.1039
-2.702
0.0345
0.8315
-1.836
0.1039
-2.702
0.743
0.9699
0.123
1.6976
0.9005
-3.568
-0.7621
-3.568
-0.7621
1.187
-2.053
-2.1651
0.377
-1.243
8
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-1
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
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
00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C08C1DE0432C9B3081008AC0324F24C0083F0A0610A3848983D3864980820B2E09191842008648000E8C8079891020E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl-(phenylmethyl)amino]phenyl]-4-pentenoate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl-(phenylmethyl)amino]phenyl]pent-4-enoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H26N2O2S/c1-2-29(19-21-8-4-3-5-9-21)23-15-12-20(13-16-23)18-22(14-17-26(30)31)27-28-24-10-6-7-11-25(24)32-27/h3-13,15-16,18H,2,14,17,19H2,1H3,(H,30,31)/p-1/b22-18+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OGHMSAWRFLWPDK-RELWKKBWSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
7.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
441.163674
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H25N2O2S-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
441.5646
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CCC(=O)[O-])C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)/C=C(\CCC(=O)[O-])/C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
84.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
441.163674
32
0
0
0
1
1
0
0
1
1