4969559
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255
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4.6783
6.2619
7.7619
10.7619
4.6783
13.2619
6.2619
6.7619
9.7619
7.7619
6.7619
5.2619
11.2619
6.2619
9.2619
9.2619
8.2619
8.2619
3.732
3.732
11.2619
12.2619
2.866
2.866
6.7619
2
2
12.7619
7.2368
7.2368
6.4519
10.6793
11.3695
5.7869
5.7869
9.5719
9.5719
7.9519
7.9519
11.7988
11.5719
10.7249
12.8445
12.1542
2.866
2.866
1.4631
1.4631
6.5719
0.5363
3.1956
2.3296
-1.1345
-1.0732
-3.7326
-0.2685
0.5976
-1.1345
-1.1345
-1.1345
-0.2685
-2.0005
1.4636
-0.2685
-2.0005
-0.2685
-2.0005
0.2315
-0.7685
-0.2685
-2.0005
0.7315
-1.2685
2.3296
0.2315
-0.7685
-2.8665
0.199
0.9961
-1.6714
-2.2126
-2.6111
1.8621
1.065
0.2685
-2.5375
0.2685
-2.5375
-0.5785
0.2685
0.0415
-1.7885
-1.3899
1.3515
-1.8885
0.5415
-1.0785
3.7326
8
8
8
8
1
8
8
8
8
8
8
8
8
8
8
8
8
1
1
5
5
7
9
9
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10
15
16
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26
12
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15
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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
606
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B3081208BC0724F24C0083F0A0610A3848983D38649808A0B2E09191846008648000E8C8079891020E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]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-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H21N3O2S/c1-25(14-4-13-23)18-10-7-16(8-11-18)15-17(9-12-21(26)27)22-24-19-5-2-3-6-20(19)28-22/h2-3,5-8,10-11,15H,4,9,12,14H2,1H3,(H,26,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XDWWLULEWPBXCT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.135448
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H21N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.48604
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(CCC#N)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
CN(CCC#N)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
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.135448
28
0
0
0
1
0
1
0
1
1