7515718
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48
24
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12
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35
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255
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4.6783
6.7619
5.2619
10.7619
4.6783
9.7619
11.2619
11.2619
7.7619
9.2619
9.2619
6.2619
8.2619
8.2619
6.7619
12.2619
12.2619
5.2619
6.7619
3.732
3.732
2.866
2.866
6.2619
2
2
10.6793
11.3695
11.3695
10.6793
9.5719
9.5719
7.9519
7.9519
6.4519
12.2619
12.2619
12.8819
12.2619
12.8819
12.2619
7.2368
7.2368
2.866
2.866
1.4631
1.4631
6.4519
0.1033
1.8966
1.0306
-1.5675
-1.5062
-1.5675
-2.4335
-0.7015
-1.5675
-0.7015
-2.4335
-0.7015
-0.7015
-2.4335
-1.5675
-0.7015
-2.4335
-0.7015
0.1645
-0.2015
-1.2015
0.2985
-1.7015
1.0306
-0.2015
-1.2015
-2.6456
-3.0441
-0.0909
-0.4894
-0.1645
-2.9705
-0.1645
-2.9705
-2.1044
-1.3215
-3.0535
-2.4335
-1.8135
-0.7015
-0.0815
-0.234
0.5631
0.9185
-2.3215
0.1085
-1.5115
2.4335
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
9
9
10
11
20
20
21
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23
25
18
20
18
21
10
11
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14
13
14
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22
23
25
26
26
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
498
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E0919184600864C000E8C8073480000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(diethylamino)phenyl]but-3-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(diethylamino)phenyl]-3-butenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(diethylamino)phenyl]but-3-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(diethylamino)phenyl]but-3-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(diethylamino)phenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H22N2O2S/c1-3-23(4-2)17-11-9-15(10-12-17)13-16(14-20(24)25)21-22-18-7-5-6-8-19(18)26-21/h5-13H,3-4,14H2,1-2H3,(H,24,25)/b16-13+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PGBUNKYJBUMARR-DTQAZKPQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
366.140199
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H22N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
366.47658
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=CC=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=CC=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
366.140199
26
0
0
0
1
1
0
0
1
1