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11.502
9.8047
8.9561
8.9099
8.9214
10.7263
3.732
4.5981
9.7585
5.4641
10.6418
10.6534
9.77
11.4904
10.6187
8.9561
8.0622
8.9446
9.7932
8.0622
12.3945
7.1962
10.5906
9.8622
7.1962
6.3301
6.3301
12.3905
11.4824
9.8622
4.5981
2.866
2
11.1823
11.2627
10.8721
9.218
8.3353
8.7258
7.1962
12.9314
10.0466
10.3979
7.1962
5.7932
12.925
11.4729
5.4641
2.4675
3.2646
2.31
1.4631
1.69
-2.0576
0.9622
4.5415
-1.5276
-0.5276
4.531
4.5068
3.0068
-3.0375
4.5068
-1.5476
-0.5477
-2.0376
-3.0575
-3.5475
2.4722
3.0068
1.4722
-0.0377
4.0068
-3.5748
2.5068
-4.5887
2.986
4.5068
4.0068
3.0068
-4.6165
-5.1268
4.0276
4.0068
4.0068
4.5068
-1.2438
-0.6624
0.0325
-3.3413
1.5869
0.8921
1.8868
-3.2648
-4.8862
2.6739
5.1268
2.6968
-4.9306
-5.7467
5.1268
3.5319
3.5319
5.0438
4.8168
3.9699
8
8
3
8
8
8
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3
3
11
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20
30
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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
817
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38004000000000000000000000000000000000003C6081000000000000B14000001E04100000000C0CA5D802B2CF82C00408880225D25800820800212A1008881D066CC90C2632E4B19B8E3A28E6D419E8E907F7D0A30E08000002000801001000000400100200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[7-(ethoxycarbonylamino)-2-oxo-chromen-4-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [7-(ethoxycarbonylamino)-2-oxo-1-benzopyran-4-yl]methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[7-(ethoxycarbonylamino)-2-oxidanylidene-chromen-4-yl]methyl 2-(3-oxidanylidene-4H-1,4-benzothiazin-2-yl)ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(3-keto-4H-1,4-benzothiazin-2-yl)acetic acid [7-(carbethoxyamino)-2-keto-chromen-4-yl]methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H20N2O7S/c1-2-30-23(29)24-14-7-8-15-13(9-21(27)32-17(15)10-14)12-31-20(26)11-19-22(28)25-16-5-3-4-6-18(16)33-19/h3-10,19H,2,11-12H2,1H3,(H,24,29)(H,25,28)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
VQVRYFFRYXLRCS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
468.099122
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H20N2O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
468.4791
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
468.099122
33
1
0
1
0
0
0
0
1
18