3543307
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5.4641
9.0084
5.4641
10.592
2.866
2
10.7059
7.1962
9.0084
6.3301
7.1962
8.0622
8.0622
9.3191
7.1962
6.3301
9.592
5.4641
10.2976
5.4641
4.5981
5.4641
11.0396
4.5981
3.732
4.5981
11.9064
11.7002
3.732
4.5981
3.732
3.732
2.866
2.866
9.2985
8.7052
6.0747
5.6762
4.5981
6.001
10.9737
3.1951
4.5981
12.4724
12.1159
3.732
3.732
2.3291
3.25
-1.5547
0.25
-0.75
-3.25
3.25
2.1243
-2.75
0.0547
-1.25
0.25
-0.25
-1.25
1.0052
-1.75
-0.25
-0.75
-1.75
1.2115
1.25
-1.25
-2.75
0.5411
1.75
-1.75
-3.25
1.0396
2.0181
-2.75
2.75
1.25
3.25
1.75
2.75
1.6249
1.0926
1.1423
1.8326
-0.63
-3.06
-0.0754
-1.44
-3.87
0.7864
2.4781
0.63
3.87
1.44
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
884
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B318064000000000000000000000000012200000030608000000000004001D000001F06000000000C0EE5D82EB1C483000448AC02AD52F4008218016527180988018E6EC88E2632E5BFBB873928E4C413D8E9C79891020E00000000000100000000000000020000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-6-(4-fluorophenyl)-3-(2-furylmethyl)-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(2-chloro-4-fluorophenyl)methylthio]-6-(4-fluorophenyl)-3-(2-furanylmethyl)-2-sulfanylidene-7-thiazolo[4,5-d]pyrimidinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(2-chloranyl-4-fluoranyl-phenyl)methylsulfanyl]-6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(2-chloro-4-fluoro-benzyl)thio]-6-(4-fluorophenyl)-3-(2-furfuryl)-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C23H14ClF2N3O2S3/c24-18-10-15(26)4-3-13(18)12-33-22-27-20-19(21(30)29(22)16-7-5-14(25)6-8-16)34-23(32)28(20)11-17-2-1-9-31-17/h1-10H,11-12H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
COMFDVQTKBPPQG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
532.990474
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H14ClF2N3O2S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
534.020966
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=COC(=C1)CN2C3=C(C(=O)N(C(=N3)SCC4=C(C=C(C=C4)F)Cl)C5=CC=C(C=C5)F)SC2=S
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=COC(=C1)CN2C3=C(C(=O)N(C(=N3)SCC4=C(C=C(C=C4)F)Cl)C5=CC=C(C=C5)F)SC2=S
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
132
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
532.990474
34
0
0
0
0
0
0
0
1
1