24231369
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8.8834
6.1808
4.4487
9.9003
3.5827
10.2682
10.3615
2
2.5
2.6691
3.4782
4.4487
5.3147
7.0468
7.9128
7.0468
7.9128
8.7788
7.9128
8.7788
8.7788
11.2628
9.8615
9.6924
13.2518
11.6695
11.8505
12.664
12.8451
14.2463
1.9336
2.6916
1.5851
1.4984
3.543
4.0982
2.9791
2.1675
4.9162
5.7133
6.5098
7.3759
9.3158
7.9128
9.3158
9.9038
11.3051
11.5984
12.9162
13.2095
14.3111
14.8629
14.1815
1.1252
-1.3693
-0.3693
-1.2542
-1.8693
2.2467
0.4671
-2.2057
-3.0717
-1.4626
-2.8638
-1.3693
-1.8693
-1.8693
-1.3693
-2.8693
-0.3693
-1.8693
-3.3693
0.1307
-2.8693
2.3512
1.3331
-0.276
2.5603
3.2648
1.5422
3.3693
1.6467
2.6648
-3.3239
-3.6614
-1.745
-2.5701
-3.4804
-2.8638
-0.9256
-1.0981
-2.3442
-2.3442
-3.1793
-0.0593
-1.5593
-3.9893
-3.1793
2.7483
3.7664
0.9758
3.9357
1.1451
2.0482
2.7296
3.2814
8
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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
694
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3000400000000000000000000000000162000000306000000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E2622C4B99F873828E4D611D8E98790C0200E08000000000800001000000000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-2-(4-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-yl-ethoxy)phenyl]methylene]thiazol-4-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-2-(4-methylanilino)-5-[[2-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylidene]-4-thiazolone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-2-(4-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazol-4-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-2-[(4-methylphenyl)amino]-5-[[2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethoxy)phenyl]methylidene]-1,3-thiazol-4-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-5-[2-(2-keto-2-pyrrolidino-ethoxy)benzylidene]-2-(p-toluidino)-2-thiazolin-4-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C23H23N3O3S/c1-16-8-10-18(11-9-16)24-23-25-22(28)20(30-23)14-17-6-2-3-7-19(17)29-15-21(27)26-12-4-5-13-26/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H,24,25,28)/b20-14+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
LTGZRBRHARJRHQ-XSFVSMFZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
421.146013
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H23N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
421.51202
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)N4CCCC4)S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)NC2=NC(=O)/C(=C\C3=CC=CC=C3OCC(=O)N4CCCC4)/S2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
96.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
421.146013
30
0
0
0
1
1
0
0
1
3