56339191
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6.3776
8.0413
8.1737
4.5981
4.8255
4.5981
6.5468
2.866
5.4641
6.9535
5.5686
4.5981
4.5981
7.0468
5.4641
3.732
4.5981
7.948
6.3657
5.4641
3.732
8.3548
6.7725
3.732
7.767
3.732
2.866
2
4.0611
6.001
3.1951
8.3125
5.7491
6.001
3.1951
8.9714
6.408
3.52
3.1215
3.0781
3.4766
2.3291
1.69
1.4631
2.31
1.165
1.8036
6.4283
-2.9283
3.2353
-4.9283
2.7741
-4.9283
1.5717
3.6877
2.5662
0.0717
1.0717
1.9081
-0.4283
-0.4283
-1.9283
3.7922
4.4967
-1.4283
-1.4283
4.7058
5.4102
-3.4283
5.5148
-4.4283
-5.9283
-6.4283
1.3817
-0.1183
-0.1183
3.2906
4.4319
-1.7383
-1.7383
4.7706
5.9118
-2.8457
-3.536
-6.5109
-5.8206
-4.6183
-5.8914
-6.7383
-6.9652
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
627
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
00000371E07B3100600000000000000000000000000160000000306000000000000000014000001F04100000000C0CE1D80E32C683C004088C02255250028208006122180888804E6CC80E2622C4B19F873828E4D611D8E98790C0000E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-5-thiazolidinylidene]methyl]phenoxy]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-ethyl-2-[4-[(Z)-[3-(4-fluorophenyl)-4-keto-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C20H17FN2O3S2/c1-2-22-18(24)12-26-16-9-3-13(4-10-16)11-17-19(25)23(20(27)28-17)15-7-5-14(21)6-8-15/h3-11H,2,12H2,1H3,(H,22,24)/b17-11-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
XTICKIDLQSRFGK-BOPFTXTBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
416.066463
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H17FN2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
416.488983
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCNC(=O)COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCNC(=O)COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C3=CC=C(C=C3)F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
416.066463
28
0
0
0
1
1
0
0
1
2