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4.9488
5.1058
2.3514
3.3504
3.4827
4.9488
4.6608
3.9739
3.54
5.7306
3.9739
5.7306
3.3504
5.1713
6.6246
6.6246
3.6164
4.4382
7.5306
7.5306
2.7818
2
3.9277
4.1502
2.9722
3.4172
2.2391
2.4616
4.1786
3.0552
3.0552
5.7426
5.5077
6.6174
6.6174
4.1969
8.0664
8.0664
2.754
1.4023
5.2532
2.8342
3.5552
1.6466
2.0071
-2.5691
4.2578
-3.0835
0.2372
1.0383
-0.3221
2.308
-2.3465
-1.4456
-0.9456
-0.5446
-1.9456
-3.1284
0.6529
-0.4109
-2.4802
-4.0923
1.333
-0.9248
-1.9664
-4.6432
-4.0197
2.9881
3.963
2.6934
4.6432
3.3735
4.3485
-2.9317
-1.059
-1.8321
0.412
1.1737
0.2091
-3.1002
-4.3102
-0.6127
-2.2784
-5.2626
-4.1847
2.4907
2.0889
5.2477
3.1908
4.7702
8
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3
3
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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
578
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B310040000000000000000000000000012000000030600000058000000001D000001F0410000000080CE5D00EB0C583C004488800AD52D000820800252A1008881D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(2-fluorophenyl)-2-[2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(2-fluorophenyl)-2-[2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(2-fluorophenyl)-2-[2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C21H17FN2O3S/c22-14-6-1-2-7-15(14)23-20(25)13-24-16-8-3-4-10-18(16)28-19(12-21(24)26)17-9-5-11-27-17/h1-11,19H,12-13H2,(H,23,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
GOLIVJCASUVNAR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.094392
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H17FN2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.434683
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=CC=C3F)C4=CC=CO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=CC=C3F)C4=CC=CO4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
87.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.094392
28
1
0
1
0
0
0
0
1
6