9611666
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-1
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255
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4.6261
5.8479
5.5202
4.2601
3.2601
4.5388
3.7601
2.894
5.3479
5.3479
3.7601
4.8479
2.9511
4.5691
4.4818
6.2139
5.3479
6.1569
4.4818
6.2139
2
5.3479
2.894
3.7601
2.028
3.7601
2.028
2.894
3.9449
6.7508
6.7465
3.9449
6.7508
2.1916
1.4103
1.8084
4.7279
5.3479
5.9679
2.3571
4.297
1.4911
1.4911
2.894
6.1934
-0.6545
1.4146
0.1545
0.1545
-1.6056
2.6934
3.1934
-3.1934
-2.1934
1.6934
-0.6545
1.1056
1.1056
-3.6934
-3.6934
-5.1934
-1.6056
-4.6934
-4.6934
1.4146
-6.1934
4.1934
4.6934
4.6934
5.6934
5.6934
6.1934
-3.3834
-3.3834
-1.7972
-5.0034
-5.0034
2.0042
1.6062
0.8249
-6.1934
-6.8134
-6.1934
2.8834
4.3834
4.3834
6.0034
6.8134
8
8
8
8
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8
8
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8
8
8
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8
8
2
2
6
6
9
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
649
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
1
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
00000371E07BA00044000000000000000000000000016200000030600000000000000001D000001E06180000000C0A85DE20B3D1926A1008AC032572740092F4A9610F381F88353066988820B2A19B9184200868990208C8271080C00E40000000020000008000000004000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4E)-4-[(3-chlorophenyl)hydrazono]-5-methyl-2-[4-(p-tolyl)thiazol-2-yl]pyrazol-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4E)-4-[(3-chlorophenyl)hydrazinylidene]-5-methyl-2-[4-(4-methylphenyl)-2-thiazolyl]-3-pyrazolone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4E)-4-[(3-chlorophenyl)hydrazinylidene]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4E)-4-[(3-chlorophenyl)hydrazinylidene]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4E)-4-[(3-chlorophenyl)hydrazono]-5-methyl-2-[4-(p-tolyl)thiazol-2-yl]-2-pyrazolin-3-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H16ClN5OS/c1-12-6-8-14(9-7-12)17-11-28-20(22-17)26-19(27)18(13(2)25-26)24-23-16-5-3-4-15(21)10-16/h3-11,23H,1-2H3/b24-18+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QBWWBOCAIZTVTJ-HKOYGPOVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
409.076409
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H16ClN5OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
409.89194
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=NNC4=CC(=CC=C4)Cl)C(=N3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)/C(=N/NC4=CC(=CC=C4)Cl)/C(=N3)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
98.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
409.076409
28
0
0
0
1
1
0
0
1
4