2353861
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255
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4.6783
5.2674
7.7619
6.2619
4.6783
6.7619
7.7619
6.2619
5.2619
6.7619
8.2619
6.7619
6.2619
8.2619
5.2619
3.732
3.732
7.7619
6.6686
2.866
2.866
5.9255
7.6468
5.0594
2
2
8.8819
6.4519
8.7988
8.5719
7.7249
5.2619
4.6419
5.2619
8.0719
2.866
2.866
5.9903
7.7757
8.2532
7.5179
4.493
1.4631
1.4631
0.4464
1.4782
0.5077
-0.3583
-1.1631
-1.2244
-1.2244
-2.0904
-0.3583
0.5077
-2.0904
-2.9564
1.3737
-0.3583
-2.0904
0.1417
-0.8583
-2.9564
2.2873
0.6417
-1.3583
2.9564
2.4952
2.4564
0.1417
-0.8583
-2.0904
-3.4933
-0.6683
0.1786
-0.0483
-1.4704
-2.0904
-2.7104
-3.4933
1.2617
-1.9783
3.573
1.8887
2.6241
3.1016
2.7086
0.4517
-1.1683
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
5
5
6
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7
8
11
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13
16
16
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25
9
16
13
24
9
17
7
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26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
506
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B200060000000000000000000000000016240000030600000000000005801FC00001E04000000000C0885DE00B3D1B3081008AC032572740083F0A9650A3849983D3064D88820B2E09D91842108688502E8C9271880400E00000200000201000000040000040200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-3-methyl-thiophene-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-3-methyl-2-thiophenecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-3-methylthiophene-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-3-methyl-thiophene-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-3-methyl-thiophene-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H18N2OS2/c1-13-7-6-8-14(2)18(13)23(20(24)19-15(3)11-12-25-19)21-22-16-9-4-5-10-17(16)26-21/h4-12H,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BFEKQJJMKVEHSC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.086055
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H18N2OS2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.51042
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C(=CC=C1)C)N(C2=NC3=CC=CC=C3S2)C(=O)C4=C(C=CS4)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C(=CC=C1)C)N(C2=NC3=CC=CC=C3S2)C(=O)C4=C(C=CS4)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
89.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.086055
26
0
0
0
0
0
0
0
1
1