Chemical ID: 4320719

CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CCCC4
Chemical ID:
4320719
Name [?]:
2-benzothiazol-2-yl-4-(1-pyrrolidin-1-ylethylidene)-5-(trifluoromethyl)pyrazol-3-one
SMILES [?]:
CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CCCC4
InChi [?]:
InChI=1/C17H15F3N4OS/c1-10(23-8-4-5-9-23)13-14(17(18,19)20)22-24(15(13)25)16-21-11-6-2-3-7-12(11)26-16/h2-3,6-7H,4-5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,24,25,12,15,23,26,2,11,16,3,4,7,9,18,19,20,21,10,5,22,6,8,17/E:(4,5)(8,9)(18,19,20)/rA:26nCCCCNNCOCNCCCCCCSCFFFNCCCC/rB:s1;w2;s3;d4;s5;s3s6;d7;s6;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s4;s18;s18;s18;s2;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15F3N4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.612
Area:528.617
Solvation:-2.60347
Coulombic:-47.5848
Bond Count [?]
All:29
Single:22
Double:7
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:380.389
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.7
LogP (Chemaxon):4.19

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Descriptor Annotations

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