4107976
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3.7226
9.154
5.7916
5.4826
9.154
4.5316
10.1003
5.7916
6.0704
8.5704
5.1225
10.1003
10.9663
8.8434
4.5316
5.4826
11.8323
7.0704
5.4315
7.5704
10.9663
11.8323
3.7226
10.9502
7.8649
12.7423
4.7624
11.8483
12.7503
2.809
3.8271
2
3.0181
2.1045
6.3391
6.1734
4.5751
4.7408
9.4572
8.8639
7.3804
5.979
5.8132
7.2604
10.9663
12.3692
10.4097
7.9927
7.2582
7.737
13.2756
5.2232
4.3476
4.3017
11.8459
13.2885
2.7442
4.3935
1.4336
3.0829
1.6029
0.3241
-0.7024
-2.5237
0.0454
0.9071
-1.2637
0.6024
0.9964
-0.7637
0.1024
1.7396
-0.3976
1.1024
1.8576
-0.2637
-1.5727
0.6024
-0.7637
2.6906
0.1024
-0.8976
-0.3976
-1.8514
2.1439
2.0638
1.1092
3.4338
2.6716
2.1508
-1.4447
-2.846
-2.0325
-3.4338
-3.027
0.7053
1.485
2.0306
1.251
1.945
2.4773
-1.3006
2.3995
3.1792
0.6393
-1.5176
-0.7076
2.4476
2.6705
2.1917
1.4572
0.793
3.8486
3.8945
3.0189
3.2916
2.4587
-0.8281
-3.0982
-1.7803
-4.0504
-3.3914
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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
834
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
0
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
00000371E07B3000400000000000000000000000000162C000003060C0000000000058C15400001E04000000000C0CC1980433C6C30004008C02255250008208002122080888008F6CC88E6622C4B1BB9D30286CC513D8E9A790C0B00EA0000140001210004000028000242000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-3-phenyl-2-thioxo-imidazolidin-4-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-butyl-5-[2-(1-ethyl-2-benzo[e][1,3]benzoxazolylidene)ethylidene]-3-phenyl-2-sulfanylidene-4-imidazolidinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-imidazolidin-4-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethylidene]-3-phenyl-2-thioxo-4-imidazolidinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H27N3O2S/c1-3-5-19-30-23(27(32)31(28(30)34)21-12-7-6-8-13-21)16-18-25-29(4-2)26-22-14-10-9-11-20(22)15-17-24(26)33-25/h6-18H,3-5,19H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AKEAYAUVGNQZCI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
469.182398
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H27N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
469.59788
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCN1C(=CC=C2N(C3=C(O2)C=CC4=CC=CC=C43)CC)C(=O)N(C1=S)C5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCN1C(=CC=C2N(C3=C(O2)C=CC4=CC=CC=C43)CC)C(=O)N(C1=S)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
68.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
469.182398
34
0
0
0
2
0
2
0
1
1