4244875
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4.6783
7.7619
6.7619
5.2619
4.6783
7.7619
8.2619
8.2619
7.7619
6.7619
8.2619
3.732
3.732
6.7619
5.2619
8.2619
9.2619
6.7619
6.2619
7.7619
6.2619
9.2619
9.7619
2.866
2.866
2
2
6.2619
6.2619
8.7368
8.7368
6.4519
8.8819
6.4519
7.9519
9.5719
5.6419
8.0719
6.5719
9.5719
10.3819
2.866
2.866
1.4631
1.4631
5.7249
5.9519
6.7988
4.6349
1.232
-3.9641
-3.0981
3.0254
-0.5
0.366
2.0981
2.9641
-0.5
-1.366
4.3301
3.3301
2.9641
3.8301
3.8301
2.0981
-2.232
-1.366
-2.232
3.8301
3.8301
2.9641
4.8301
2.8301
4.3301
3.3301
-3.0981
-4.8301
-0.0325
0.7646
0.0369
-1.366
2.4272
4.3671
1.5611
-1.366
-2.769
4.3671
4.3671
2.9641
5.4501
2.2101
4.6401
3.0201
-4.5201
-5.3671
-5.1401
8
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1
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26
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
560
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E98798C8308E40000000000801008000000000100200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 4-[[2-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[2-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 4-[[2-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 4-[[2-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[[2-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H19NO3S/c1-27-24(26)19-12-10-17(11-13-19)16-28-21-8-4-2-6-18(21)14-15-23-25-20-7-3-5-9-22(20)29-23/h2-15H,16H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
LUSRLGVDSCQTPV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.108564
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H19NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.47756
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=CC3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=CC3=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
401.108564
29
0
0
0
1
0
1
0
1
1