52374572
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4.1671
8.5669
8.5669
4.9718
5.9409
7.673
6.8069
7.673
9.473
9.473
5.9409
6.8069
6.8069
5.9409
5.9409
5.0749
3.5
4
2.5
3.5
2
2.5
5.9409
9.682
10.0838
10.0838
9.682
5.404
7.3439
6.8069
5.404
2.19
3.81
1.38
2.19
-0.6724
0.698
2.7673
0.7214
-2.7673
1.2327
0.7327
2.2327
1.2119
2.2535
1.2327
2.7327
-0.2673
2.2327
-0.7673
-0.2673
0.0646
0.9306
0.0646
1.7966
0.9306
1.7966
-1.7673
0.6282
1.318
2.1474
2.8372
0.9227
-0.5773
3.3527
2.5427
-0.4724
2.3336
0.9306
2.3336
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
6
6
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11
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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
00000371C07B300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0300E00000100000841000000020000108200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)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-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H12N2O2S/c19-11-13(18-20-14-5-1-2-7-16(14)23-18)10-12-4-3-6-15-17(12)22-9-8-21-15/h1-7,10H,8-9H2/b13-10-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CWMFWCOHWFSOJN-RAXLEYEMSA-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(C=CC=C2O1)C=C(C#N)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=C(C=CC=C2O1)/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
1
0
0
1
1