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Chemical ID: 6276125
Chemical ID:
6276125
Name [?]:
N-(6-bromo-3-prop-2-ynyl-benzothiazol-2-ylidene)-4-phenoxy-benzamide
SMILES [?]:
C#CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)Oc4ccccc4)Br
InChi [?]:
InChI=1/C23H15BrN2O2S/c1-2-14-26-20-13-10-17(24)15-21(20)29-23(26)25-22(27)16-8-11-19(12-9-16)28-18-6-4-3-5-7-18/h1,3-13,15H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,26,25,27,24,28,17,21,7,18,20,6,3,9,16,8,23,19,5,10,14,12,29,13,4,15,22,11/E:(4,5)(6,7)(8,9)(11,12)/rA:29nCCCNCCCCCCSCNCOCCCCCCOCCCCCCBr/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s25;d26;d23s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15BrN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1304 |
Area: | 613.495 |
Solvation: | -3.20696 |
Coulombic: | -35.6377 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 463.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.39 |
LogP (Chemaxon): | 7.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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