49791187
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255
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3.732
2
10.7404
12.8241
14.3241
15.3241
12.3241
13.8241
7.1962
10.7404
6.3301
13.8241
14.3241
12.8241
13.8241
12.3241
14.3241
11.3241
9.7942
9.7942
8.9282
8.9282
8.0622
8.0622
7.1962
5.4641
4.5981
3.732
4.5981
3.732
2.866
2.866
14.4441
14.6341
12.2041
13.5141
11.8991
14.799
14.799
14.9441
15.6341
12.6341
14.1341
8.9282
8.9282
7.5252
6.3301
5.8626
5.0656
3.732
5.135
2.3291
-2.433
0.567
-1.2377
0.433
-2.1651
-0.433
-2.1651
2.1651
1.567
0.3717
0.067
-1.299
-0.433
-1.299
0.433
-0.433
1.299
-0.433
0.067
-0.933
0.567
-1.433
0.067
-0.933
0.567
0.567
0.067
0.567
-0.933
-1.433
0.067
-0.933
-1.299
-0.9699
-1.299
0.9699
-1.1691
0.9005
1.6976
-2.1651
0.1039
-2.702
2.702
1.187
-2.053
-1.243
-0.553
1.0419
1.0419
1.187
-1.243
-1.243
8
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0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
656
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
00000371E07B380046000000000000000000000000016000000034608000000000005801F400001E06100800000C1EE1DE2630C1B2C81608AC032572540483F0A0650F384898BD3866D80B30B2E19791876108678600FBC987FCF8268E1000006000800100200000C001000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1,3-benzothiazole-5-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[3,5-bis(chloranyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(3,5-dichlorobenzyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H20Cl2N2O6S/c22-11-3-9(4-12(23)6-11)7-24-20(30)10-1-2-15-13(5-10)25-21(32-15)19-18(29)17(28)16(27)14(8-26)31-19/h1-6,14,16-19,26-29H,7-8H2,(H,24,30)/t14-,16+,17+,18-,19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WVGFUIFEXBGODM-QFACEVIFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
498.041913
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H20Cl2N2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
499.3643
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC2=C(C=C1C(=O)NCC3=CC(=CC(=C3)Cl)Cl)N=C(S2)C4C(C(C(C(O4)CO)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC2=C(C=C1C(=O)NCC3=CC(=CC(=C3)Cl)Cl)N=C(S2)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
160
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
498.041913
32
5
5
0
0
0
0
0
1
2