53393833
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8.2414
12.5112
2.9945
3.3566
6.5659
12.8684
8.4106
6.7469
11.9222
11.9222
10.1901
11.0562
12.8684
11.0562
13.452
10.1901
13.1791
9.3241
14.1576
9.2196
14.4682
7.7414
5.1646
6.1591
4.7579
4.5768
3.5823
3.7634
3.1756
2
2.3621
11.0562
13.061
11.0562
14.072
9.6532
14.1781
14.7714
9.6803
15.0576
14.6609
13.8789
6.4947
5.1223
4.829
2.559
2.0648
1.3834
1.9352
2.4269
1.7455
2.2973
-1.9335
2.7685
-3.1809
0.2642
-2.6855
1.0737
-0.3243
-0.9629
0.7689
-0.2311
-0.2311
-0.7311
-0.5358
1.2689
0.2689
0.7689
2.0242
-0.7311
2.2304
-1.7256
3.1809
-1.0675
-1.6674
-1.772
-0.7539
-2.4764
-2.3719
-0.6494
-1.4584
-3.0764
0.3687
-1.3511
-1.1251
1.8889
0.2689
1.0789
1.6107
2.1431
-2.1404
2.9883
3.7703
3.3735
-0.3965
-0.2523
-3.0428
-1.3936
-2.4598
-3.0116
-3.693
0.9853
0.4335
-0.2479
8
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8
1
1
6
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
638
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800400000000000000000000000000162C0000030600000000000005801FC00001E04100000000C0CC5DE06BFD7F3CC1408AC033577740082F8A9752A3909D8353E6CD88C27F2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)thiazol-2-yl]benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,5-dimethoxy-N-[4-[1-(1-oxopropyl)-5-indolyl]-2-thiazolyl]benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)-1,3-thiazol-2-yl]benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)-1,3-thiazol-2-yl]benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,5-dimethoxy-N-[4-(1-propionylindol-5-yl)thiazol-2-yl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H21N3O4S/c1-4-21(27)26-8-7-15-9-14(5-6-20(15)26)19-13-31-23(24-19)25-22(28)16-10-17(29-2)12-18(11-16)30-3/h5-13H,4H2,1-3H3,(H,24,25,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IIZCUMCIPCQWPV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
435.125277
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H21N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
435.49554
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
111
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
435.125277
31
0
0
0
0
0
0
0
1
3