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Chemical ID: 4614419
Chemical ID:
4614419
Name [?]:
2-benzothiazol-2-yl-4-[1-(3-imidazol-1-ylpropylimino)ethyl]-5-methyl-1H-pyrazol-3-one
SMILES [?]:
Cc1c(c(=O)n([nH]1)c2nc3ccccc3s2)C(=NCCCn4ccnc4)C
InChi [?]:
InChI=1/C19H20N6OS/c1-13(21-8-5-10-24-11-9-20-12-24)17-14(2)23-25(18(17)26)19-22-15-6-3-4-7-16(15)27-19/h3-4,6-7,9,11-12,23H,5,8,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:27,1,12,13,20,11,14,19,24,21,23,26,17,2,10,15,3,4,8,25,18,9,7,22,6,5,16/rA:27nCCCCONNCNCCCCCCSCNCCCNCCNCC/rB:s1;d2;s3;d4;s4;s2s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s3;w17;s18;s19;s20;s21;s22;d23;s24;s22d25;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N6OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1263 |
Area: | 606.818 |
Solvation: | -4.04415 |
Coulombic: | -44.0252 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.98 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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