54691570
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10.1279
5.5443
7.1279
3.732
2
9.1279
3.732
9.1279
5.5443
4.5981
4.5981
10.1279
3.732
6.1279
12.1279
7.6279
2.866
10.6279
10.6279
2.866
11.6279
11.6279
8.6279
13.1279
3.732
7.0453
7.7356
2.3291
10.3179
8.8179
11.9379
11.9379
13.1279
13.7479
13.1279
3.1951
0.144
0.9488
0.144
2.144
-0.856
0.144
-0.856
-1.588
-0.6607
0.644
-0.356
-1.588
1.144
0.144
-1.588
-0.722
0.644
-0.722
-2.454
-0.356
-0.722
-2.454
-0.722
-1.588
-1.476
-0.934
-1.3326
0.954
-2.991
-2.125
-0.1851
-2.991
-2.208
-1.588
-0.968
2.454
8
8
8
8
8
8
8
8
8
8
8
8
8
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2
2
7
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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
548
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073300060100000000000000000000000016000000030400000000000004001C000001E0450080001AC0C85DA00B3F192C81208AC022772740082F1A9612A3C099804206CE8882422C099918460086A9502C8DB171080000E08000010000000081000002000000010000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(2-bromo-4-methyl-phenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(2-bromo-4-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(2-bromo-4-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(2-bromanyl-4-methyl-phenyl)-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
N-(2-bromo-4-methyl-phenyl)-2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H12BrN3O3S2/c1-7-2-3-9(8(16)4-7)17-12(22)6-23-15-19-14-13(24-15)10(20)5-11(21)18-14/h2-5H,6H2,1H3,(H,17,22)(H2,18,20,21)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SZSVZGARSPEFGE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.950345
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H12BrN3O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
426.30808
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.950345
24
0
0
0
0
0
0
0
1
27