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Chemical ID: 6275418
Chemical ID:
6275418
Name [?]:
N-(6-methyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-2-phenyl-quinoline-4-carboxamide
SMILES [?]:
Cc1ccc2c(c1)sc(=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)n2CC#C
InChi [?]:
InChI=1/C27H19N3OS/c1-3-15-30-24-14-13-18(2)16-25(24)32-27(30)29-26(31)21-17-23(19-9-5-4-6-10-19)28-22-12-8-7-11-20(21)22/h1,4-14,16-17H,15H2,2H3
InChi Info:
AuxInfo=1/0/N:32,1,31,26,25,27,20,21,24,28,19,22,3,4,30,7,14,2,23,18,13,17,15,5,6,11,9,16,10,29,12,8/E:(5,6)(9,10)/rA:32nCCCCCCCSCNCOCCCNCCCCCCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s15;s23;d24;s25;d26;d23s27;s5s9;s29;s30;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H19N3OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8797 |
Area: | 658.412 |
Solvation: | -2.58057 |
Coulombic: | -34.9465 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.68 |
LogP (Chemaxon): | 7.54 |
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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