4478656
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8.1424
9.726
8.1424
9.726
4.5981
3.732
5.4641
2.866
6.3301
7.1962
5.4641
7.1962
6.3301
2
8.726
11.226
10.226
11.726
12.726
11.726
13.226
12.726
13.226
4.9966
4.1996
3.3335
4.1306
3.2646
2.4675
6.3301
4.9272
6.3301
1.69
1.4631
2.31
10.036
11.416
11.416
13.846
13.036
12.689
13.536
13.7629
1.6038
-0.933
-0.0057
0.799
1.799
1.299
1.299
1.799
1.799
1.299
0.299
0.299
-0.201
1.299
0.799
-0.067
-0.067
-0.933
-0.933
0.799
-0.067
0.799
-1.799
2.274
2.274
0.8241
0.8241
2.274
2.274
2.419
-0.011
-0.821
1.836
0.989
0.7621
1.336
-1.47
1.336
-0.067
1.336
-2.109
-2.336
-1.489
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
403
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04100000000C0881DE0033D1B2C81008AC032572740083F0A9650A3949983D3064D88820B2E09D9184210868810248C9A71888C08E08000280000001001000050000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(6-butyl-1,3-benzothiazol-2-yl)-3-methyl-benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(6-butyl-1,3-benzothiazol-2-yl)-3-methyl-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(6-butyl-1,3-benzothiazol-2-yl)-3-methyl-benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H20N2OS/c1-3-4-7-14-9-10-16-17(12-14)23-19(20-16)21-18(22)15-8-5-6-13(2)11-15/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DGWHOXLVKJAKCZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
324.129634
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H20N2OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
324.4399
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
70.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
324.129634
23
0
0
0
0
0
0
0
1
3