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5.4071
2.1537
4.9116
2.866
4.5981
3.3292
3.5549
3.7891
3.736
3.5103
3.1482
3.917
4.7305
4.0981
4.5981
4.5981
2.9672
5.0981
3.732
5.4641
3.732
4.5981
5.4641
3.3739
2
5.4641
4.1004
2.7126
2.9963
3.0796
4.7953
5.3471
4.6657
4.1715
2.4531
2.5365
5.4625
3.1951
6.001
6.001
3.9403
3.6261
2.8075
2.31
1.4631
1.69
5.1541
6.001
5.7741
-1.3768
3.7239
1.4014
-4.9646
-5.9646
2.1059
4.742
-1.3768
3.0194
0.3833
3.8284
1.2969
3.1239
-0.4257
-2.9646
-1.9646
5.551
-0.4257
-3.4646
-3.4646
-4.4646
-4.9646
-4.4646
6.4646
-4.4646
-6.4646
2.5178
2.0411
0.73
-0.0627
2.5074
3.1888
3.7406
4.8068
5.8977
5.105
0.0759
-3.1546
-3.1546
-4.7745
6.2124
7.0309
6.7167
-3.9276
-4.1546
-5.0015
-7.0015
-6.7746
-5.9276
8
8
8
8
6
8
8
8
8
8
8
8
1
1
8
8
9
14
15
15
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22
16
18
14
16
6
18
19
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23
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23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
479
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-ethyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-N-ethylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-ethylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]-N-ethyl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-ethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H23N3O4S/c1-5-19-17(23)11(2)20-16(22)9-13-10-26-18(21-13)12-6-7-14(24-3)15(8-12)25-4/h6-8,10-11H,5,9H2,1-4H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JMLXGRDHKGSCLD-NSHDSACASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
377.140927
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H23N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
377.45792
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCNC(=O)C(C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCNC(=O)[C@H](C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
377.140927
26
1
1
0
0
0
0
0
1
4