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Chemical ID: 6273254
Chemical ID:
6273254
Name [?]:
N-[6-acetamido-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2-phenyl-quinoline-4-carboxamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)NC(=O)C
InChi [?]:
InChI=1/C29H26N4O3S/c1-3-36-16-15-33-26-14-13-21(30-19(2)34)17-27(26)37-29(33)32-28(35)23-18-25(20-9-5-4-6-10-20)31-24-12-8-7-11-22(23)24/h4-14,17-18H,3,15-16H2,1-2H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,37,2,31,30,32,25,26,29,33,24,27,9,8,5,4,11,19,35,28,10,23,18,22,20,7,12,16,14,34,21,15,6,36,17,3,13/E:(5,6)(9,10)/rA:37nCCOCCNCCCCCCSCNCOCCCNCCCCCCCCCCCCNCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s20;s28;d29;s30;d31;d28s32;s10;s34;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N4O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7004 |
Area: | 729.275 |
Solvation: | -4.53146 |
Coulombic: | -58.735 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.608 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.47 |
LogP (Chemaxon): | 6.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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