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Chemical ID: 7143396
Chemical ID:
7143396
Name [?]:
5-[[5-(2,6-dichlorophenyl)-2-furyl]methylene]-2-(4-ethylphenyl)amino-thiazol-4-one
SMILES [?]:
CCc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(o3)c4c(cccc4Cl)Cl)S2
InChi [?]:
InChI=1/C22H16Cl2N2O2S/c1-2-13-6-8-14(9-7-13)25-22-26-21(27)19(29-22)12-15-10-11-18(28-15)20-16(23)4-3-5-17(20)24/h3-12H,2H2,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,4,8,5,7,17,18,15,3,6,16,22,26,19,14,21,12,10,28,27,9,11,13,20,29/E:(4,5)(6,7)(8,9)(16,17)(23,24)/rA:29nCCCCCCCCNCNCOCCCCCCOCCCCCCClClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s26;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16Cl2N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.543 |
Area: | 642.338 |
Solvation: | -3.51549 |
Coulombic: | -36.6196 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 443.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.15 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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