4829561
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255
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6.3301
4.5981
6.3301
7.1962
7.1962
5.4641
5.4641
8.0901
6.3301
8.0901
4.5981
3.732
8.9962
8.9962
2.866
3.732
2
2.866
2
4.9272
8.0829
5.7101
6.3301
6.9501
8.0829
9.5319
9.5319
2.866
4.269
1.4631
2.866
1.4631
1
2
-1
-0.5
0.5
0.5
-0.5
-1.0347
-2
1.0347
1
0.5
-0.5208
0.5208
1
-0.5
0.5
-1
-0.5
-0.81
-1.6546
-2
-2.62
-2
1.6546
-0.8329
0.8329
1.62
-0.81
0.81
-1.62
-0.81
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
8
10
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19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
373
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07A2000400000000000000000000000000000000000306080000000000000814000001E04000000000C0CC1D80432C1830000088802A4564000820000250A1008881D0864C8082032E0959184210860800068C9C71888808E00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4-methyl-1,4-benzothiazin-2-yl)-phenyl-methanone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4-methyl-1,4-benzothiazin-2-yl)-phenylmethanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4-methyl-1,4-benzothiazin-2-yl)-phenylmethanone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4-methyl-1,4-benzothiazin-2-yl)-phenyl-methanone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4-methyl-1,4-benzothiazin-2-yl)-phenyl-methanone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C16H13NOS/c1-17-11-15(16(18)12-7-3-2-4-8-12)19-14-10-6-5-9-13(14)17/h2-11H,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KUSKZFXRKWLJPW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
267.071785
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H13NOS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
267.34552
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1C=C(SC2=CC=CC=C21)C(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1C=C(SC2=CC=CC=C21)C(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
45.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
267.071785
19
0
0
0
0
0
0
0
1
1