4969509
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255
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4.6783
10.7619
9.7619
6.2619
7.7619
12.7619
4.6783
12.7619
6.2619
6.7619
5.2619
6.7619
6.2619
7.7619
3.732
3.732
8.2619
8.2619
9.2619
9.7619
9.2619
2.866
2.866
6.7619
2
2
11.2619
12.2619
13.7619
10.7619
14.2619
7.2368
7.2368
6.4519
5.7869
5.7869
7.9519
7.9519
9.5719
2.866
2.866
1.4631
1.4631
10.6793
11.3695
14.3445
13.6542
12.4519
10.7619
11.3819
10.7619
6.5719
13.7249
14.5719
14.7988
0.5363
-1.1345
0.5976
3.1956
2.3296
-1.1345
-1.0732
-2.8665
-0.2685
0.5976
-0.2685
-1.1345
1.4636
-1.1345
0.2315
-0.7685
-0.2685
-2.0005
-0.2685
-1.1345
-2.0005
0.7315
-1.2685
2.3296
0.2315
-0.7685
-2.0005
-2.0005
-2.8665
0.5976
-3.7326
0.199
0.9961
-1.6714
1.8621
1.065
0.2685
-2.5375
-2.5375
1.3515
-1.8885
0.5415
-1.0785
-2.2126
-2.6111
-2.6545
-2.256
-3.4035
-0.0224
0.5976
1.2176
3.7326
-4.0426
-4.2695
-3.4226
8
8
8
8
1
8
8
8
8
8
8
8
8
8
8
8
8
1
1
7
7
9
14
14
15
15
16
17
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20
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23
25
11
15
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26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
644
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100800000C0CE1DE0632CFB2C81608AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87782AE4D611FAE80798D1120E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-8-15(13-19(18)29-2)12-16(9-11-22(27)28)23-25-17-6-4-5-7-20(17)31-23/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,24,26)(H,27,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZDLIGYXGTDONRV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
440.140593
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H24N2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
440.51206
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCNC(=O)COC1=C(C=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCNC(=O)COC1=C(C=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
126
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
440.140593
31
0
0
0
1
0
1
0
1
2