52918929
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4.6783
10.7619
9.7619
4.6783
7.7619
3.732
3.732
8.2619
5.2619
9.2619
9.7619
6.7619
8.2619
6.2619
9.2619
2.866
2.866
2
2
11.2619
9.2619
12.2619
13.2619
7.9519
6.4519
7.9519
6.5719
9.5719
2.866
2.866
1.4631
1.4631
11.3695
10.6793
8.7249
8.9519
9.7988
13.8819
2.0368
0.366
-1.366
0.4273
0.366
1.732
0.7321
-0.5
1.232
-0.5
0.366
0.366
1.232
1.232
1.232
2.232
0.2321
1.732
0.7321
1.232
-2.232
1.232
1.232
-1.0369
-0.1709
1.769
1.769
1.769
2.8521
-0.3879
2.042
0.4221
1.8426
1.4441
-1.922
-2.769
-2.542
1.232
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
458
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408E41B2462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3-methoxy-4-prop-2-ynoxy-phenyl)vinyl]-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzothiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3-methoxy-4-prop-2-ynoxy-phenyl)ethenyl]-1,3-benzothiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3-methoxy-4-propargyloxy-phenyl)vinyl]-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H15NO2S/c1-3-12-22-16-10-8-14(13-17(16)21-2)9-11-19-20-15-6-4-5-7-18(15)23-19/h1,4-11,13H,12H2,2H3/b11-9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ALNCPYMRXRNDOF-PKNBQFBNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
321.08235
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H15NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
321.3929
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC#C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC#C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
321.08235
23
0
0
0
1
1
0
0
1
1