53700977
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255
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4.6783
10.7619
6.7619
5.2619
4.6783
6.7619
7.7619
6.2619
5.2619
8.2619
8.2619
3.732
3.732
9.7619
9.2619
9.2619
6.7619
11.2619
2.866
2.866
12.2619
2
2
6.2619
12.7619
12.7619
13.7619
13.7619
14.2619
6.2619
6.7619
6.1793
6.8695
7.9519
7.9519
9.5719
9.5719
7.3819
10.6793
11.3695
2.866
2.866
1.4631
1.4631
12.4519
12.4519
14.0719
14.0719
14.8819
5.7869
5.7869
7.2988
7.0719
6.2249
-0.0613
-1.732
1.732
0.866
-1.6708
-1.732
-1.732
-0.866
-0.866
-2.5981
-0.866
-0.366
-1.366
-1.732
-2.5981
-0.866
0
-2.5981
0.134
-1.866
-2.5981
-0.366
-1.366
0.866
-3.4641
-1.732
-3.4641
-1.732
-2.5981
2.5981
3.4641
-1.9441
-2.3426
-3.135
-0.3291
-3.135
-0.3291
0
-2.8101
-3.2087
0.754
-2.486
-0.056
-1.676
-4.001
-1.1951
-4.001
-1.1951
-2.5981
2.9966
2.1996
3.1541
4.001
3.7741
8
8
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1
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1
1
5
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7
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
596
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983C366CD80C26A2E4B19B863828E4C011E8E90790C0A00E20000000000001004000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)but-2-enoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)-2-butenoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-(4-benzoxyphenyl)but-2-enoic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H23NO3S/c1-2-29-25(28)17-21(26-27-23-10-6-7-11-24(23)31-26)16-19-12-14-22(15-13-19)30-18-20-8-4-3-5-9-20/h3-15,17H,2,16,18H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BTWMMIFTDQTPSV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
429.139865
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H23NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
429.53072
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C=C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C=C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
76.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
429.139865
31
0
0
0
1
0
1
0
1
1