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Chemical ID: 7209456
Chemical ID:
7209456
Name [?]:
2-benzothiazol-2-yl-5-methyl-4-[1-(3-pyrazol-1-ylpropylamino)vinyl]-1H-pyrazol-3-one
SMILES [?]:
Cc1c(c(=O)n([nH]1)c2nc3ccccc3s2)C(=C)NCCCn4cccn4
InChi [?]:
InChI=1/C19H20N6OS/c1-13(20-9-5-11-24-12-6-10-21-24)17-14(2)23-25(18(17)26)19-22-15-7-3-4-8-16(15)27-19/h3-4,6-8,10,12,20,23H,1,5,9,11H2,2H3
InChi Info:
AuxInfo=1/0/N:18,1,12,13,21,25,11,14,20,26,22,24,17,2,10,15,3,4,8,19,27,9,7,23,6,5,16/rA:27nCCCCONNCNCCCCCCSCCNCCCNCCCN/rB:s1;d2;s3;d4;s4;s2s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s3;d17;s17;s19;s20;s21;s22;s23;d24;s25;s23d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N6OS |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5971 |
Area: | 615.911 |
Solvation: | -3.80069 |
Coulombic: | -45.0745 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.74 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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