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Chemical ID: 4176818
Chemical ID:
4176818
Name [?]:
2-benzothiazol-2-yl-4-(dimethylaminomethylene)-5-methyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1=CN(C)C)c2nc3ccccc3s2
InChi [?]:
InChI=1/C14H14N4OS/c1-9-10(8-17(2)3)13(19)18(16-9)14-15-11-6-4-5-7-12(11)20-14/h4-8H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,11,16,17,15,18,8,2,7,14,19,5,12,13,3,9,4,6,20/E:(2,3)/rA:20nCCNNCOCCNCCCNCCCCCCS/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;s9;s4;d12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N4OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30013 |
Area: | 466.397 |
Solvation: | -2.3598 |
Coulombic: | -29.1588 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.26 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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