1259240
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9.7942
3.732
9.7942
4.5981
8.0622
8.9282
11.5542
7.1962
5.4641
6.3301
7.1962
10.6603
8.9282
5.4641
6.3301
10.6603
9.7942
11.5542
4.5981
12.4603
12.4603
2.866
2
8.0622
6.3301
7.7331
4.9272
6.3301
11.547
12.996
12.996
2.4675
3.2646
2.31
1.4631
1.69
1.19
-0.31
-1.81
-1.81
1.19
-0.31
1.2247
0.69
-0.31
1.19
-0.31
-0.31
0.69
0.69
-0.81
0.69
-0.81
-0.8447
-0.81
-0.3308
0.7108
-0.81
-0.31
1.81
1.81
-0.62
1
-1.43
-1.4646
-0.6429
1.0229
-1.285
-1.285
0.2269
0
-0.8469
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
489
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
1
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
00000371C07B30004000000000000000000000000000000000003C408000000000000081C000001E04100000000C08E1DA063FC992C81408A80235F77C0082D021750A3009D831386CD80826FAE0FD9986318864D001C8E9C798D9239E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(4-oxo-2-pyrido[3,2-e][1,3]thiazinyl)amino]benzoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[(4-oxidanylidenepyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(4-ketopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19-13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NOQVHYUTPNTQOK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
327.067762
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H13N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
327.35772
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
327.067762
23
0
0
0
0
0
0
0
1
5