4854642
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25
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9
11
17
12
10
34
3
1
1
5
255
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4.6783
6.2619
7.7619
10.7619
4.6783
9.7619
11.2619
11.2619
6.2619
7.7619
6.7619
6.7619
9.2619
9.2619
8.2619
8.2619
5.2619
6.2619
12.2619
12.2619
3.732
3.732
2.866
2.866
6.7619
2
2
10.6793
11.3695
11.3695
10.6793
7.2368
7.2368
6.4519
9.5719
9.5719
7.9519
7.9519
5.7869
5.7869
12.2619
12.2619
12.8819
12.2619
12.8819
12.2619
2.866
2.866
1.4631
1.4631
6.5719
-0.3298
2.3296
1.4636
-2.0005
-1.9392
-2.0005
-2.8665
-1.1345
-1.1345
-2.0005
-0.2685
-2.0005
-2.8665
-1.1345
-2.8665
-1.1345
-1.1345
0.5976
-1.1345
-2.8665
-0.6345
-1.6345
-0.1345
-2.1345
1.4636
-0.6345
-1.6345
-3.0786
-3.4771
-0.5239
-0.9224
-0.667
0.1301
-2.5375
-3.4035
-0.5976
-3.4035
-0.5976
0.9961
0.199
-1.7545
-3.4865
-2.8665
-2.2465
-1.1345
-0.5145
0.4855
-2.7545
-0.3245
-1.9445
2.8665
8
8
8
8
8
8
1
8
8
8
8
8
8
8
8
8
8
1
1
5
5
6
6
9
10
10
13
14
21
21
22
23
24
26
17
21
17
22
13
14
12
15
16
15
16
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26
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27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
512
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E09191846008648000E8C8079891020E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AHFVXMGYPPLGIL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
380.155849
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H24N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
380.50316
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=CC=C(C=C1)C=C(CCC(=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(CCC(=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
380.155849
27
0
0
0
1
0
1
0
1
1