5167480
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4.1671
10.2989
10.2989
4.9718
5.9409
9.405
9.405
7.673
11.205
11.205
8.539
8.539
7.673
6.8069
3.5
4
5.0749
5.9409
2.5
3.5
2
2.5
5.9409
11.4141
11.8159
11.8159
11.4141
8.539
8.539
7.136
6.8069
2.19
3.81
1.38
2.19
0.1871
-0.2527
1.8166
-1.2068
2.282
0.282
1.282
0.282
0.2612
1.3028
-0.218
1.782
1.282
-0.218
-0.5499
-1.416
-0.218
0.282
-0.5499
-2.282
-1.416
-2.282
1.282
-0.3225
0.3673
1.1967
1.8865
-0.838
2.402
1.592
-0.838
-0.013
-2.8189
-1.416
-2.8189
8
8
8
8
8
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8
8
1
8
8
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8
1
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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
514
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H12N2O2S/c19-11-13(18-20-14-3-1-2-4-17(14)23-18)9-12-5-6-15-16(10-12)22-8-7-21-15/h1-6,9-10H,7-8H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DNSAEVKFRIAUGP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.061949
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H12N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.36508
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3
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
320.061949
23
0
0
0
1
0
1
0
1
1