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Chemical ID: 6271504
Chemical ID:
6271504
Name [?]:
N-[6-acetamido-3-(2-methoxyethyl)benzothiazol-2-ylidene]-3,5-dichloro-benzamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3cc(cc(c3)Cl)Cl)n2CCOC
InChi [?]:
InChI=1/C19H17Cl2N3O3S/c1-11(25)22-15-3-4-16-17(10-15)28-19(24(16)5-6-27-2)23-18(26)12-7-13(20)9-14(21)8-12/h3-4,7-10H,5-6H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,28,6,7,25,26,17,21,19,10,2,16,18,20,5,8,9,14,12,23,22,4,13,24,3,15,27,11/E:(7,8)(13,14)(20,21)/rA:28nCCONCCCCCCSCNCOCCCCCCClClNCCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s18;s8s12;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17Cl2N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2726 |
Area: | 660.855 |
Solvation: | -4.24881 |
Coulombic: | -51.6458 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.82 |
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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