2938680
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6.7094
5.8772
8.4036
6.6353
8.4892
6.7554
4.6783
7.3701
6.2781
3.732
3.732
4.6783
5.2619
4.9889
4.9889
2.866
2.866
8.0405
5.9674
6.3758
2
2
5.9674
7.5763
9.0183
7.7331
7.2566
7.5673
7.9244
9.2136
8.5458
8.903
8.0962
10.1921
5.8819
4.3751
4.9684
4.5749
2.866
2.866
8.2311
1.4631
1.4631
8.8883
9.6245
9.1483
5.864
7.1532
7.7318
8.7384
9.317
8.6862
7.9056
7.5062
10.0643
10.7988
10.32
0.3509
2.8011
4.2635
-2.1573
0.4411
3.7311
-1.7449
1.8279
-3.8521
-1.4401
-0.4401
-0.1354
-0.9401
-2.6954
0.8151
-1.9401
0.0599
2.5699
1.0213
1.9342
-1.4401
-0.4401
-2.9016
0.8494
2.3603
3.5215
-4.0583
-5.0089
-3.314
-4.4708
-5.2151
-3.5203
5.2151
-4.677
-0.9401
-2.7827
-3.315
1.2766
-2.5601
0.6799
1.9799
-1.7501
-0.1301
1.7541
2.2304
2.9665
-4.3136
-5.4703
-2.7247
-5.8044
-3.0588
5.4056
5.8051
5.0245
-5.2837
-4.8048
-4.0703
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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
854
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3800400000000000000000000000000162C0000030600000000000005801F400001E04100000000C28C1DE063EC8F3CC1408A80335F75C0082802071023008D821B864D80A60E2C091B1952008609620D8C9871080C00E88000000000200001000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-[5-[[1-[2-(4-methylanilino)-2-oxo-ethyl]indol-3-yl]methylene]-2,4-dioxo-thiazolidin-3-yl]propanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-3-indolyl]methylidene]-2,4-dioxo-3-thiazolidinyl]propanoic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 2-[5-[[1-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]indol-3-yl]methylidene]-2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]propanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2,4-diketo-5-[[1-[2-keto-2-(p-toluidino)ethyl]indol-3-yl]methylene]thiazolidin-3-yl]propionic acid methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C25H23N3O5S/c1-15-8-10-18(11-9-15)26-22(29)14-27-13-17(19-6-4-5-7-20(19)27)12-21-23(30)28(25(32)34-21)16(2)24(31)33-3/h4-13,16H,14H2,1-3H3,(H,26,29)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GFDJRKMZILOBRL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
477.135842
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C25H23N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
477.53222
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)C=C4C(=O)N(C(=O)S4)C(C)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)C=C4C(=O)N(C(=O)S4)C(C)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
123
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
477.135842
34
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