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Chemical ID: 6281410
Chemical ID:
6281410
Name [?]:
N-[4-fluoro-3-(2-methoxyethyl)benzothiazol-2-ylidene]-2-(2-thienyl)quinoline-4-carboxamide
SMILES [?]:
COCCn1c2c(cccc2sc1=NC(=O)c3cc(nc4c3cccc4)c5cccs5)F
InChi [?]:
InChI=1/C24H18FN3O2S2/c1-30-12-11-28-22-17(25)7-4-9-21(22)32-24(28)27-23(29)16-14-19(20-10-5-13-31-20)26-18-8-3-2-6-15(16)18/h2-10,13-14H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,9,29,23,8,26,10,28,4,3,30,18,22,17,7,21,19,27,11,6,15,13,32,20,14,5,16,2,31,12/rA:32nCOCCNCCCCCCSCNCOCCCNCCCCCCCCCCSF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s19;d27;s28;d29;s27s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18FN3O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.847 |
Area: | 626.524 |
Solvation: | -3.81609 |
Coulombic: | -44.4136 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.549 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.97 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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