Chemical ID: 4195885

CCOC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)C
Chemical ID:
4195885
Name [?]:
2-benzothiazol-2-yl-4-(1-ethoxyethylidene)-5-(trifluoromethyl)pyrazol-3-one
SMILES [?]:
CCOC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)C
InChi [?]:
InChI=1/C15H12F3N3O2S/c1-3-23-8(2)11-12(15(16,17)18)20-21(13(11)22)14-19-9-6-4-5-7-10(9)24-14/h4-7H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,15,16,14,17,4,13,18,5,6,9,11,20,21,22,23,12,7,8,10,3,19/E:(16,17,18)/rA:24nCCOCCCNNCOCNCCCCCCSCFFFC/rB:s1;s2;s3;w4;s5;d6;s7;s5s8;d9;s8;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s6;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12F3N3O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.4459
Area:504.833
Solvation:-3.17493
Coulombic:-48.8343
Bond Count [?]
All:26
Single:19
Double:7
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:355.336
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.32
LogP (Chemaxon):4.06

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Descriptor Annotations

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