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Chemical ID: 6275022
Chemical ID:
6275022
Name [?]:
N-(6-acetamido-3-allyl-benzothiazol-2-ylidene)-2-phenyl-quinoline-4-carboxamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)n2CC=C
InChi [?]:
InChI=1/C28H22N4O2S/c1-3-15-32-25-14-13-20(29-18(2)33)16-26(25)35-28(32)31-27(34)22-17-24(19-9-5-4-6-10-19)30-23-12-8-7-11-21(22)23/h3-14,16-17H,1,15H2,2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:35,1,34,29,28,30,23,24,27,31,22,25,6,7,33,10,17,2,26,5,21,16,20,18,8,9,14,12,4,19,13,32,3,15,11/E:(5,6)(9,10)/rA:35nCCONCCCCCCSCNCOCCCNCCCCCCCCCCCCNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s18;s26;d27;s28;d29;d26s30;s8s12;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N4O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4811 |
Area: | 719.464 |
Solvation: | -3.50549 |
Coulombic: | -52.2581 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.85 |
LogP (Chemaxon): | 6.86 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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