4507804
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8
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255
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3.732
6.3301
4.5981
8.0622
4.5981
7.1962
8.0622
5.4641
4.5981
8.9282
8.0622
8.9282
6.3301
7.1962
9.8222
9.8222
5.4641
6.3301
10.7282
10.7282
4.5981
5.4641
6.3301
4.5981
5.4641
3.732
3.732
2.866
4.5981
2.866
2
2
9.815
9.815
5.4641
6.8671
11.2639
11.2639
4.0611
5.4641
6.9407
6.5422
6.001
2.866
5.135
2.866
1.4631
1.4631
-4.75
-1.25
4.75
-4.25
-0.25
-2.75
-1.25
1.25
1.75
-2.75
-3.25
-1.75
-3.25
-1.75
-3.2847
-1.2153
-2.75
-4.25
-2.7708
-1.7292
-3.25
-4.75
-0.25
-4.25
0.25
3.25
4.25
2.75
2.75
4.75
3.25
4.25
-3.9046
-0.5954
-2.13
-4.56
-3.0829
-1.4171
-2.94
-5.37
-0.3577
0.3326
1.56
2.13
3.06
5.37
2.94
4.56
8
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26
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31
11
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29
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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
744
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
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
00000371E07BB1004010000000000000000000000000000000003060C1000000000000815000001F0458000001AC08C5D80CB1C083620008A802357374009210016502141B88012064F80820BAC0DD91842188609C00C8CBD71888008E00002000000200000000400000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[3-(4-bromophenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyleneamino]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[3-(4-bromophenyl)-4-oxo-2-quinazolinyl]thio]-N-[(2-fluorophenyl)methylideneamino]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[3-(4-bromophenyl)-4-oxidanylidene-quinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methylideneamino]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[3-(4-bromophenyl)-4-keto-quinazolin-2-yl]thio]-N-[(2-fluorobenzylidene)amino]acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H16BrFN4O2S/c24-16-9-11-17(12-10-16)29-22(31)18-6-2-4-8-20(18)27-23(29)32-14-21(30)28-26-13-15-5-1-3-7-19(15)25/h1-13H,14H2,(H,28,30)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QJZITKPYZUWJFH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
510.016137
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H16BrFN4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
511.366143
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Br)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Br)F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
99.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
510.016137
32
0
0
0
1
0
1
0
1
2