Chemical ID: 7209456

Cc1c(c(=O)n([nH]1)c2nc3ccccc3s2)C(=C)NCCCn4cccn4
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

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Experimental Annotations

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Descriptor Annotations

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