60467437
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4.6783
7.7619
10.7619
6.2619
7.7619
4.6783
6.2619
6.7619
5.2619
6.2619
6.7619
3.732
3.732
7.7619
2.866
2.866
8.2619
8.2619
6.7619
2
2
9.2619
9.2619
9.7619
7.2368
7.2368
5.7869
5.7869
6.4519
2.866
2.866
7.9519
1.4631
1.4631
9.5719
9.5719
6.5719
0.1033
-3.2996
-1.5675
2.7626
1.8966
-1.5062
-0.7015
0.1645
-0.7015
1.0306
-1.5675
-0.2015
-1.2015
-1.5675
0.2985
-1.7015
-2.4335
-0.7015
1.8966
-0.2015
-1.2015
-2.4335
-0.7015
-1.5675
-0.234
0.5631
1.4291
0.632
-2.1044
0.9185
-2.3215
-0.1645
0.1085
-1.5115
-2.9705
-0.1645
3.2996
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
488
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
00000371C07A318040000000000000000000000000016000000030600000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891020E00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4-difluorophenyl)pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4-difluorophenyl)-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4-difluorophenyl)pent-4-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-[2,4-bis(fluoranyl)phenyl]pent-4-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4-difluorophenyl)pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H13F2NO2S/c19-13-7-5-11(14(20)10-13)9-12(6-8-17(22)23)18-21-15-3-1-2-4-16(15)24-18/h1-5,7,9-10H,6,8H2,(H,22,23)/b12-9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KWEOIVHWASBEAR-FMIVXFBMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
345.063506
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H13F2NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
345.363126
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)C(=CC3=C(C=C(C=C3)F)F)CCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=C(C=C(C=C3)F)F)/CCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
78.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
345.063506
24
0
0
0
1
1
0
0
1
1