6294771
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
17
16
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
8
9
9
9
10
10
11
11
13
14
15
16
17
17
19
19
19
20
20
21
21
22
22
23
24
24
25
25
25
26
26
26
27
28
28
29
29
29
30
30
31
31
32
27
12
15
16
26
18
25
14
18
9
12
14
12
13
10
11
33
13
18
16
17
19
15
22
20
21
34
35
36
37
23
38
23
39
24
40
41
27
28
29
42
43
44
45
46
30
31
47
48
49
50
32
51
32
52
53
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
1
2
1
1
2
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
9
7
10
11
33
3
1
15
2
14
22
24
40
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
8.726
8.1424
8.1962
3.732
8.8867
4.5981
7.1962
6.3301
6.3301
5.4641
6.3301
7.1962
5.4641
8.1424
8.726
7.1962
5.4641
4.5981
4.5981
7.1962
5.4641
9.726
6.3301
10.226
2.866
8.6962
9.726
11.226
2
10.226
11.726
11.226
5.594
4.9272
4.2881
4.0611
4.9081
7.7331
4.9272
10.036
6.3301
3.2646
2.4675
9.2331
9.0062
8.1592
11.536
1.69
1.4631
2.31
9.916
12.346
11.536
-2.433
-1.5057
1.799
-0.201
0.7716
1.299
-0.201
-1.701
0.299
-0.201
1.299
-1.201
-1.201
0.1038
-0.701
1.799
1.799
0.299
-1.701
2.799
2.799
-0.701
3.299
-1.567
0.299
2.6651
-2.433
-1.567
-0.201
-3.299
-2.433
-3.299
0.724
1.489
-1.164
-2.011
-2.2379
3.109
3.109
-0.164
3.919
0.774
0.774
2.3551
3.202
2.9751
-1.03
0.336
-0.511
-0.7379
-3.836
-2.433
-3.836
8
8
8
8
3
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
7
7
9
11
11
14
16
17
20
21
24
24
27
28
30
31
12
15
12
14
33
16
17
15
20
21
23
23
27
28
30
31
32
32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
855
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
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
00000371E07B3800440000000000000000000000000160000000306080000000000040014000001E06000000000C2EE1D826330E83000408A80225D27C008218016025100988010E0EC80C263A85BB1B86302866C61188A9C798ECACCE00000000000900000000000000120000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (2Z)-2-[(2-chlorophenyl)methylene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-[(2-chlorophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxidanylidene-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(2-chlorobenzylidene)-3-keto-5-(2-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H21ClN2O4S/c1-4-31-23(29)20-14(2)26-24-27(21(20)16-10-6-8-12-18(16)30-3)22(28)19(32-24)13-15-9-5-7-11-17(15)25/h5-13,21H,4H2,1-3H3/b19-13-
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AODVZBVELBYJCO-UYRXBGFRSA-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
468.091056
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H21ClN2O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
468.95254
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3OC)C(=O)C(=CC4=CC=CC=C4Cl)S2)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3OC)C(=O)/C(=C/C4=CC=CC=C4Cl)/S2)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
93.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
468.091056
32
1
0
1
1
1
0
0
1
1