56406794
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4.6783
9.7619
4.6783
13.2619
11.2619
10.7619
7.7619
9.2619
8.2619
3.732
3.732
5.2619
12.2619
6.7619
8.2619
9.7619
6.2619
9.2619
2.866
2.866
2
2
12.7619
11.3695
10.6793
10.6542
11.3445
7.9519
12.1542
12.8445
6.4519
7.9519
10.3819
6.5719
9.5719
2.866
2.866
1.4631
1.4631
-0.0613
0
-1.6708
2.5981
0.866
0
-1.732
-0.866
-0.866
-0.366
-1.366
-0.866
0.866
-1.732
-2.5981
-1.732
-0.866
-2.5981
0.134
-1.866
-0.366
-1.366
1.732
1.4766
1.0781
-0.6106
-0.2121
-0.3291
0.2554
0.654
-2.269
-3.135
-1.732
-0.3291
-3.135
0.754
-2.486
-0.056
-1.676
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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
444
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0230C7B2081408B4072462440083F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0100E00000100000001000000020000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butanenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butyronitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H16N2OS/c20-12-3-4-13-22-16-7-5-6-15(14-16)10-11-19-21-17-8-1-2-9-18(17)23-19/h1-2,5-11,14H,3-4,13H2/b11-10+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DOAIBQPLOCZGEL-ZHACJKMWSA-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
320.098334
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H16N2OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.40814
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCC#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)/C=C/C3=CC(=CC=C3)OCCCC#N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
74.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.098334
23
0
0
0
1
1
0
0
1
1