20618441
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4.6783
11.7098
10.0625
10.7619
4.6783
11.3497
12.3007
12.3007
11.3497
9.7619
11.0406
9.2619
9.2619
8.2619
8.2619
7.7619
6.7619
6.2619
5.2619
3.732
3.732
2.866
2.866
2
2
10.7373
12.4296
12.9173
12.9173
12.4296
11.6018
10.8127
9.5719
9.5719
7.9519
7.9519
11.5182
6.4519
6.5719
2.866
2.866
1.4631
1.4631
2.2842
-1.8898
-1.3546
0.6134
0.6747
-0.1956
0.1134
1.1134
1.4224
0.6134
-1.1466
1.4794
-0.2526
1.4794
-0.2526
0.6134
0.6134
1.4794
1.4794
1.9794
0.9794
2.4794
0.4794
1.9794
0.9794
-0.2926
-0.493
0.1782
1.0486
1.7199
1.9888
1.7324
2.0164
-0.7895
2.0164
-0.7895
-2.4794
0.0765
2.0164
3.0994
-0.1406
2.2894
0.6694
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
504
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B3000400000000000000000000000000162C0000030600000000000005801F400001E04000800000C28C1DE0430C9B3081208AC0324F24C0083F0A0610A3848983DB864980A20B2E091B1846008648000F8C8079891020E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenyl]pyrrolidine-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-2-pyrrolidinecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenyl]proline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H18N2O2S/c23-20(24)17-5-3-13-22(17)15-10-7-14(8-11-15)9-12-19-21-16-4-1-2-6-18(16)25-19/h1-2,4,6-12,17H,3,5,13H2,(H,23,24)/b12-9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PEYUASZMFWJGEA-FMIVXFBMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.108899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H18N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.43412
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CC(N(C1)C2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CC(N(C1)C2=CC=C(C=C2)/C=C/C3=NC4=CC=CC=C4S3)C(=O)O
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
350.108899
25
1
0
1
1
1
0
0
1
1