Chemical ID: 5286900

CC(C)OCCCNC(=C1C(=NN(C1=O)c2nc3ccccc3s2)c4ccccc4)C
Chemical ID:
5286900
Name [?]:
2-benzothiazol-2-yl-4-[1-(3-isopropoxypropylamino)ethylidene]-5-phenyl-pyrazol-3-one
SMILES [?]:
CC(C)OCCCNC(=C1C(=NN(C1=O)c2nc3ccccc3s2)c4ccccc4)C
InChi [?]:
InChI=1/C24H26N4O2S/c1-16(2)30-15-9-14-25-17(3)21-22(18-10-5-4-6-11-18)27-28(23(21)29)24-26-19-12-7-8-13-20(19)31-24/h4-8,10-13,16,25H,9,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,31,28,27,29,20,21,6,26,30,19,22,7,5,2,9,25,18,23,10,11,14,16,8,17,12,13,15,4,24/E:(1,2)(5,6)(10,11)/rA:31nCCCOCCCNCCCNNCOCNCCCCCCSCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;d11;s12;s10s13;d14;s13;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s11;s25;d26;s27;d28;d25s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N4O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.3406
Area:680.528
Solvation:-3.67257
Coulombic:-44.8004
Bond Count [?]
All:34
Single:24
Double:10
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:434.555
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.69
LogP (Chemaxon):4.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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