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Chemical ID: 4854824
Chemical ID:
4854824
Name [?]:
2-(2,3-dichlorophenyl)amino-5-[(2,5-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3cccc(c3Cl)Cl)OC
InChi [?]:
InChI=1/C18H14Cl2N2O3S/c1-24-11-6-7-14(25-2)10(8-11)9-15-17(23)22-18(26-15)21-13-5-3-4-12(19)16(13)20/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,19,20,18,4,5,8,9,7,3,21,17,6,10,22,11,14,24,23,16,13,12,2,25,15/rA:26nCOCCCCCCCCCONCSNCCCCCCClClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s22;s21;s6;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl2N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.507 |
Area: | 592.985 |
Solvation: | -4.31763 |
Coulombic: | -44.4326 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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