53896427
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6.4103
2.866
8.4939
10.9939
9.4939
6.4103
5.4641
5.4641
6.9939
8.4939
4.5981
7.9939
4.5981
3.732
3.732
9.4939
7.9939
9.4939
9.9939
8.4939
9.9939
2
4.5981
4.5981
3.1951
9.8039
7.3739
10.6139
8.1839
1.69
1.4631
2.31
11.3039
2.4698
2.6651
2.5311
-1.799
-2.6651
0.8603
2.1651
1.1651
1.6651
0.799
2.6651
1.6651
0.6651
2.1651
1.1651
0.799
-0.067
-0.933
-0.067
-0.933
-1.799
2.1651
3.2851
0.0451
0.8551
1.336
-0.067
-0.067
-1.47
2.702
1.8551
1.6281
-2.336
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
6
6
7
7
8
10
10
11
13
14
16
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18
18
7
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16
17
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15
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19
20
19
20
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
436
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0232CFB2081608AC03A4F24C0083F8A0672A3848983DB66CD80C26B2E4B5BB84712864C011E8F987B8C8F08E40400004000001008080000800000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(6-methoxy-1,3-benzothiazol-2-yl)-oxomethyl]benzoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(6-methoxy-1,3-benzothiazol-2-yl)carbonyl]benzoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H11NO4S/c1-21-11-6-7-12-13(8-11)22-15(17-12)14(18)9-2-4-10(5-3-9)16(19)20/h2-8H,1H3,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HTZXIABHLHMDQM-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
313.040879
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H11NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
313.32784
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
313.040879
22
0
0
0
0
0
0
0
1
1