5663297
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255
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12.3923
8.9282
10.6603
10.6603
3.732
4.5981
10.6603
11.5263
8.0622
10.6603
9.7942
9.7942
11.5263
10.6603
8.9282
9.7942
11.5263
7.1962
9.7942
11.5263
10.6603
7.1962
6.3301
5.4641
6.3301
5.4641
4.5981
2.866
11.5263
2
8.9282
9.2573
12.0632
12.0632
8.0622
9.2573
12.0632
7.7331
6.3301
6.3301
4.9272
3.2646
2.4675
11.2163
12.0632
11.8363
1.69
1.4631
2.31
0
0
-4
3
3
4.5
0
1.5
1.5
-1
1.5
0.5
0.5
2
2
-1.5
-1.5
2
-2.5
-2.5
-3
3
1.5
3
3.5
2
3.5
3.5
-4.5
3
2.62
-1.19
-1.19
1.81
0.88
-2.81
-2.81
3.31
0.88
4.12
1.69
3.975
3.975
-5.0369
-4.81
-3.9631
3.5369
2.69
2.4631
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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
709
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38004000000000000000000000000000000000003C6080000000000000014000001E04100000000C0CE1980633CE83C004008C0225D658008208002522090888810E6CC88C263ACCF59B8631286CD513C8E9E7B8D9239E08400000000000001080000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[[(Z)-[1-(4-methoxyphenyl)-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[(Z)-[4,6-diketo-1-(4-methoxyphenyl)-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]benzoic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C21H19N3O5S/c1-3-29-20(27)13-4-6-14(7-5-13)22-12-17-18(25)23-21(30)24(19(17)26)15-8-10-16(28-2)11-9-15/h4-12,22H,3H2,1-2H3,(H,23,25,30)/b17-12-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
XNFHVYURNLMVGC-ATVHPVEESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.104542
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H19N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.45766
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=CC=C(C=C1)NC=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=CC=C(C=C1)N/C=C\2/C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
129
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.104542
30
0
0
0
1
1
0
0
1
17