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Chemical ID: 6276722
Chemical ID:
6276722
Name [?]:
N-(6-acetamido-3-prop-2-ynyl-benzothiazol-2-ylidene)benzothiazole-2-carboxamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3nc4ccccc4s3)n2CC#C
InChi [?]:
InChI=1/C20H14N4O2S2/c1-3-10-24-15-9-8-13(21-12(2)25)11-17(15)28-20(24)23-18(26)19-22-14-6-4-5-7-16(14)27-19/h1,4-9,11H,10H2,2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:28,1,27,20,21,19,22,6,7,26,10,2,5,18,8,23,9,14,16,12,4,17,13,25,3,15,24,11/rA:28nCCONCCCCCCSCNCOCNCCCCCCSNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s8s12;s25;s26;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14N4O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1348 |
Area: | 625.452 |
Solvation: | -3.5015 |
Coulombic: | -52.6755 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.483 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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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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