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4.6783
10.7619
9.7619
9.7619
4.6783
7.7619
9.7619
9.2619
9.2619
8.2619
8.2619
6.7619
3.732
3.732
5.2619
6.2619
11.2619
2.866
2.866
2
2
12.2619
9.2619
9.2619
7.9519
7.9519
6.4519
6.5719
10.6793
11.3695
2.866
2.866
1.4631
1.4631
12.2619
12.8819
12.2619
9.7988
8.9519
8.7249
8.7249
8.9519
9.7988
1.6708
0
1.732
-1.732
0.0613
0
0
0.866
-0.866
0.866
-0.866
0
1.366
0.366
0.866
0.866
-0.866
1.866
-0.134
1.366
0.366
-0.866
2.5981
-2.5981
1.403
-1.403
-0.5369
1.403
-1.0781
-1.4766
2.486
-0.754
1.676
0.056
-1.486
-0.866
-0.246
2.9081
3.135
2.2881
-2.2881
-3.135
-2.9081
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
405
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE80790E01C0E20000108000041004000021000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(4-ethoxy-3,5-dimethoxy-phenyl)ethenyl]-1,3-benzothiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H19NO3S/c1-4-23-19-15(21-2)11-13(12-16(19)22-3)9-10-18-20-14-7-5-6-8-17(14)24-18/h5-12H,4H2,1-3H3/b10-9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JDEPMGNBGWYSNI-MDZDMXLPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
341.108564
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H19NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
341.42406
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=C(C=C1OC)C=CC2=NC3=CC=CC=C3S2)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=C(C=C1OC)/C=C/C2=NC3=CC=CC=C3S2)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
68.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
341.108564
24
0
0
0
1
1
0
0
1
1