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Chemical ID: 6284657
Chemical ID:
6284657
Name [?]:
methyl 2-(3,5-dichlorobenzoyl)imino-3-methyl-benzothiazole-6-carboxylate
SMILES [?]:
Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)Cl)Cl)C(=O)OC
InChi [?]:
InChI=1/C17H12Cl2N2O3S/c1-21-13-4-3-9(16(23)24-2)7-14(13)25-17(21)20-15(22)10-5-11(18)8-12(19)6-10/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,5,4,15,19,7,17,6,14,16,18,3,8,12,22,10,21,20,11,2,13,23,24,9/E:(5,6)(11,12)(18,19)/rA:25nCNCCCCCCSCNCOCCCCCCClClCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s16;s6;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12Cl2N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1138 |
Area: | 591.009 |
Solvation: | -2.66142 |
Coulombic: | -44.4728 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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