4496096
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7.4562
10.1588
5.2742
7.6537
6.6472
6.0714
10.1588
9.2928
9.2928
11.0249
10.1588
11.0249
8.4268
8.4268
11.9188
11.9188
8.4268
5.9781
7.5608
4.9836
6.4781
12.8249
12.8249
4.5768
4.3958
2.9945
3.5823
3.4013
9.2928
2
6.6591
6.2524
6.7524
6.0833
5.1697
9.2928
10.1588
8.7368
7.8898
8.1168
7.8898
11.9116
11.9116
13.3606
13.3606
4.9413
4.648
3.3301
3.0368
5.4548
2.0648
1.3834
1.9352
7.369
6.2122
4.6328
-0.038
4.4565
-3.0899
-1.8639
1.3633
-1.1595
0.4565
3.9565
2.9565
2.9565
2.4565
3.9565
4.4565
2.4565
2.4219
4.4912
1.4565
0.6201
0.9565
0.7246
-0.2459
2.9357
3.9773
1.6382
-0.0844
0.9337
1.7427
0.0202
0.9565
1.0382
-1.9685
-2.882
-3.748
-4.4912
-4.0844
4.5765
1.8365
4.9935
4.7665
3.9196
2.7665
1.8019
5.1112
2.6236
4.2894
2.1398
-0.6508
2.3091
-0.4814
-1.2243
1.6548
1.103
0.4216
-3.8128
-5.0976
-4.3944
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
887
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016240000030608000000000000081F400001E04100000000C1CA1DE02328792C81448BC07AD72D402A2F8A0653839088835E65CD80EE6B2E4B53F973928E4C411F8E98798D7E20E40000000000800008000000000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[1-cyano-2-(2-methyl-2H-chromen-3-yl)vinyl]-4-(p-tolyl)thiazol-5-yl]furan-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[1-cyano-2-(2-methyl-2H-1-benzopyran-3-yl)ethenyl]-4-(4-methylphenyl)-5-thiazolyl]-2-furancarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]furan-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[1-cyano-2-(2-methyl-2H-chromen-3-yl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]furan-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[1-cyano-2-(2-methyl-2H-chromen-3-yl)vinyl]-4-(p-tolyl)thiazol-5-yl]-2-furamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C28H21N3O3S/c1-17-9-11-19(12-10-17)25-28(31-26(32)24-8-5-13-33-24)35-27(30-25)22(16-29)15-21-14-20-6-3-4-7-23(20)34-18(21)2/h3-15,18H,1-2H3,(H,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CWPJMBAQMKNIHU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
479.130363
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C28H21N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
479.54964
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1C(=CC2=CC=CC=C2O1)C=C(C#N)C3=NC(=C(S3)NC(=O)C4=CC=CO4)C5=CC=C(C=C5)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1C(=CC2=CC=CC=C2O1)C=C(C#N)C3=NC(=C(S3)NC(=O)C4=CC=CO4)C5=CC=C(C=C5)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
479.130363
35
1
0
1
1
0
1
0
1
5