1568381
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4.0981
2.838
6.3582
2.866
2
10.2517
10.0707
4.5981
9.664
4.5981
5.4071
5.0981
3.732
3.732
3.7891
5.4641
5.6859
6.6804
4.5981
5.4641
7.0871
7.2682
2.866
8.6694
8.0816
8.2627
2
2
3.1951
6.001
5.4337
4.5981
6.001
6.7227
7.016
8.3338
8.6271
1.788
1.3894
1.38
2
2.62
2.7627
1.5026
1.5026
-2.7762
-1.2762
3.9626
2.24
1.2238
3.1536
0.2238
1.8116
2.7627
-0.2762
-1.2762
1.8116
-0.2762
3.5717
3.4672
-1.7762
-1.2762
2.5536
4.2762
-1.7762
3.2581
2.4491
4.1716
-3.2762
-4.2762
0.0338
0.0338
4.1381
-2.3962
-1.5862
2.052
4.8426
1.8827
4.6732
-2.6936
-3.3838
-4.2762
-4.8962
-4.2762
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
682
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B3800600000000000000000000000000160000000306000000000000000014000001E04040000000C08A1D80232C8831044088D0225D25B00820000650218288801006CCA082632C0B59986310864C401C8E987BCC8208E08000040000000001000008000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 3-[(5E)-5-[(4-nitrophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]benzoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 3-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 3-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[(5E)-4-keto-5-(4-nitrobenzylidene)-2-thioxo-thiazolidin-3-yl]benzoic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C19H14N2O5S2/c1-2-26-18(23)13-4-3-5-15(11-13)20-17(22)16(28-19(20)27)10-12-6-8-14(9-7-12)21(24)25/h3-11H,2H2,1H3/b16-10+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ZAWDACSFXAODLW-MHWRWJLKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
414.034414
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H14N2O5S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
414.45486
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=CC(=CC=C1)N2C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])SC2=S
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=CC(=CC=C1)N2C(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/SC2=S
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
150
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
414.034414
28
0
0
0
1
1
0
0
1
1