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Chemical ID: 5301705
Chemical ID:
5301705
Name [?]:
2-(3,5-dichlorophenyl)amino-5-[(2-methoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccccc1C=C2C(=O)N=C(S2)Nc3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C17H12Cl2N2O2S/c1-23-14-5-3-2-4-10(14)6-15-16(22)21-17(24-15)20-13-8-11(18)7-12(19)9-13/h2-9H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,9,20,18,22,8,19,21,17,3,10,11,14,24,23,16,13,12,2,15/E:(8,9)(11,12)(18,19)/rA:24nCOCCCCCCCCCONCSNCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12Cl2N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2989 |
Area: | 566.656 |
Solvation: | -2.86754 |
Coulombic: | -37.8098 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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