5075375
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255
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2.866
6.4103
8.0102
2.366
3.366
7.9939
6.4103
7.9939
5.4641
5.4641
6.721
6.9939
3.732
4.5981
4.5981
3.732
7.6995
2
8.4939
9.4939
9.9939
10.9939
9.9939
8.9887
11.4939
10.9939
11.4939
6.7004
6.1072
4.5981
4.5981
3.1951
7.7201
8.3133
1.69
1.4631
2.31
9.6839
9.6839
9.1165
9.5953
8.8608
12.1139
11.3039
10.957
11.8039
12.0309
-1.2601
-1.0648
2.6519
-0.394
-2.1261
-1.9921
0.5447
-0.2601
0.2399
-0.7601
1.4952
-0.2601
-0.7601
-1.2601
0.7399
0.2399
1.7014
-1.7601
-1.1261
-1.1261
-1.9921
-1.9921
-0.2601
2.8581
-1.1261
-0.2601
-2.8581
2.1148
1.5825
-1.8801
1.3599
0.5499
1.0818
1.614
-1.2231
-2.0701
-2.297
-2.529
0.2769
2.2515
2.986
3.4648
-1.1261
0.2769
-3.1681
-3.3951
-2.5481
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
7
7
9
9
10
13
13
15
20
20
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25
10
12
9
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26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
674
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3800600000000000000000000000000160000000306000000000000058014000001E04000000000C08E1D806B3C18300040AA80225527470C21001650A1009881D0864C80A2032E09D91852108608000D8C9871888408E00040200400001000008040080000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-methyl-benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-methyl-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[6-mesyl-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-benzamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C19H20N2O4S2/c1-13-5-4-6-14(11-13)18(22)20-19-21(9-10-25-2)16-8-7-15(27(3,23)24)12-17(16)26-19/h4-8,11-12H,9-10H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QXELDYPXGWLILW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
404.086449
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H20N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
404.5031
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)S(=O)(=O)C)CCOC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)S(=O)(=O)C)CCOC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
404.086449
27
0
0
0
0
0
0
0
1
1