60564578
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4.6783
6.7619
7.7619
8.2619
8.2619
4.6783
3.732
3.732
5.2619
6.2619
8.2619
8.2619
7.7619
2.866
2.866
8.2619
9.2619
9.2619
7.7619
2
2
9.7619
7.7619
7.7619
6.8445
6.1542
7.1419
2.866
2.866
8.7368
8.7368
9.5719
9.5719
1.4631
1.4631
10.3819
7.2869
7.2869
7.2249
7.4519
8.2988
4.2018
2.5311
-0.933
-3.5311
3.3971
2.5924
3.8971
2.8971
3.3971
3.3971
1.6651
-0.067
0.799
4.3971
2.3971
-1.799
1.6651
-0.067
2.5311
3.8971
2.8971
0.799
-2.6651
-4.3971
3.6092
4.0077
0.799
5.0171
1.7771
-2.1976
-1.4005
2.202
-0.6039
4.2071
2.5871
0.799
-2.2665
-3.0636
-4.0871
-4.934
-4.7071
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
409
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0483F8A0652A3848983D366CD80F26B2E4B59B873928E4C011FAE987DAC8308E00000100000001000000020000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(2-methoxyethoxy)benzoic acid 1,3-benzothiazol-2-ylmethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(2-methoxyethoxy)benzoic acid 1,3-benzothiazol-2-ylmethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H17NO4S/c1-21-9-10-22-14-6-4-5-13(11-14)18(20)23-12-17-19-15-7-2-3-8-16(15)24-17/h2-8,11H,9-10,12H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ILWGVOHSGRHYAK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
343.087829
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H17NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
343.39688
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COCCOC1=CC=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COCCOC1=CC=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
85.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
343.087829
24
0
0
0
0
0
0
0
1
1