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Chemical ID: 6276695
Chemical ID:
6276695
Name [?]:
N-(6-acetamido-3-prop-2-ynyl-benzothiazol-2-ylidene)-4-fluoro-benzamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc(cc3)F)n2CC#C
InChi [?]:
InChI=1/C19H14FN3O2S/c1-3-10-23-16-9-8-15(21-12(2)24)11-17(16)26-19(23)22-18(25)13-4-6-14(20)7-5-13/h1,4-9,11H,10H2,2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:26,1,25,17,21,18,20,6,7,24,10,2,16,19,5,8,9,14,12,22,4,13,23,3,15,11/E:(4,5)(6,7)/rA:26nCCONCCCCCCSCNCOCCCCCCFNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s8s12;s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14FN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96835 |
Area: | 570.011 |
Solvation: | -4.28192 |
Coulombic: | -48.7908 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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