53384794
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2.9273
8.0901
8.0901
4.5368
2
7.1962
7.1962
5.4641
8.9962
8.9962
6.3301
6.3301
5.4641
4.5981
3.232
4.232
3.732
3.732
2.732
4.732
3.232
4.232
2.866
9.2052
9.607
9.607
9.2052
6.3301
6.3301
4.9272
4.5981
2.112
5.352
2.922
4.542
0.0127
-2.1056
-0.0363
0.0127
-2.5709
-1.5709
-0.5709
-1.5709
-1.5918
-0.5501
-2.0709
-0.0709
-0.5709
-2.0709
0.9589
0.9589
-0.5709
-1.5709
1.8249
1.8249
2.6909
2.6909
-2.0709
-2.1754
-1.4857
-0.6562
0.0336
-2.6909
0.5491
-0.2609
-2.6909
1.8249
1.8249
3.2279
3.2279
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
514
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07B300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenenitrile
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-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
2012.11.26
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/b13-9-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DNSAEVKFRIAUGP-LCYFTJDESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
320.061949
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H12N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
320.36508
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1COC2=C(O1)C=CC(=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
83.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
320.061949
23
0
0
0
1
1
0
0
1
1