Chemical ID: 6273254

CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)NC(=O)C
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

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Experimental Annotations

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Descriptor Annotations

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