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Chemical ID: 6534911
Chemical ID:
6534911
Name [?]:
4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyleneamino]-3H-thiazol-2-imine
SMILES [?]:
COc1ccc(cc1OC)C=NN=c2[nH]c(cs2)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C18H15Cl2N3O2S/c1-24-16-6-3-11(7-17(16)25-2)9-21-23-18-22-15(10-26-18)12-4-5-13(19)14(20)8-12/h3-10H,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,5,20,21,4,7,24,11,17,6,19,22,23,16,3,8,14,26,25,12,15,13,2,9,18/rA:26nCOCCCCCCOCCNNCNCCSCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;w13;s14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15Cl2N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2089 |
Area: | 621.882 |
Solvation: | -5.33812 |
Coulombic: | -31.6108 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.302 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.61 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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