54693363
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5.5443
7.1279
14.6279
9.1279
3.732
2
9.1279
3.732
5.5443
10.6279
10.1279
11.6279
12.1279
12.1279
4.5981
8.6279
4.5981
7.6279
13.1279
13.1279
13.6279
6.1279
3.732
2.866
2.866
15.1279
10.0453
10.7356
10.7105
10.0202
8.8179
11.8179
11.8179
7.0453
7.7356
13.4379
13.4379
3.732
2.3291
3.1951
14.591
15.4379
15.6648
1.3818
0.5771
-2.021
0.5771
2.577
-0.4229
-1.155
-0.4229
-0.2277
-2.021
-1.155
-2.021
-1.155
-2.887
1.077
-0.289
0.0771
-0.289
-1.155
-2.887
-2.021
0.5771
1.577
1.077
0.0771
-2.887
-2.2331
-2.6316
-0.9429
-0.5444
-1.6919
-0.6181
-3.424
-0.501
-0.8996
-0.6181
-3.424
-1.043
1.387
2.887
-3.197
-3.424
-2.577
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
552
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
3
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
00000371E07B380060000000000000000000000000016000000030400000000000004001C000001E04100800000C04C5DA06B3B792C81608AC022372740082F9A96128380998842E48C88C2622C4B91B8470202ED713C8B90790C0800E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-[2-(4-methoxyphenyl)ethyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(4-methoxyphenyl)ethyl]-2-[(7-oxidanyl-5-oxidanylidene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-[2-(4-methoxyphenyl)ethyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H17N3O4S2/c1-24-11-4-2-10(3-5-11)6-7-18-14(23)9-25-17-20-16-15(26-17)12(21)8-13(22)19-16/h2-5,8H,6-7,9H2,1H3,(H,18,23)(H2,19,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FICVPGHLAOAHHB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.066048
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H17N3O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.46458
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=C(C=C1)CCNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=C(C=C1)CCNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
154
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.066048
26
0
0
0
0
0
0
0
1
18