52440879
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6.7619
4.6783
3.7619
4.7619
4.6783
7.2619
6.2619
4.7619
5.2619
5.2619
3.732
3.732
6.7619
6.7619
5.2619
6.2619
6.2619
2.866
2.866
3.2619
2
2
2.2619
6.7619
5.2619
4.9519
7.3819
7.3819
2.866
2.866
3.1542
3.8445
1.4631
1.4631
2.2619
1.6419
2.2619
4.7249
5.5719
5.7988
-2.5981
2.5368
-0.866
-2.5981
0.9273
3.4641
0
-0.866
0
-1.732
2.232
1.232
0.866
-0.866
1.732
1.732
-1.732
2.732
0.7321
-1.732
2.232
1.232
-1.732
2.5981
-3.4641
0.5369
0.866
-0.866
3.352
0.1121
-2.3426
-1.9441
2.542
0.9221
-1.112
-1.732
-2.3521
-3.7741
-4.001
-3.1541
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
535
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B300040100000000000000000000000016000000030600000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100008A00000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methoxy-phenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methoxy-phenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H15BrN2O2S/c1-3-24-16-10-12(9-14(20)18(16)23-2)8-13(11-21)19-22-15-6-4-5-7-17(15)25-19/h4-10H,3H2,1-2H3/b13-8-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YHERJZFJLJNOTG-JYRVWZFOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
414.003761
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H15BrN2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
415.3036
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
83.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
414.003761
25
0
0
0
1
1
0
0
1
1