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Chemical ID: 4863110
Chemical ID:
4863110
Name [?]:
2-(3-chlorophenyl)amino-5-[(2-methoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccccc1C=C2C(=O)N=C(S2)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C17H13ClN2O2S/c1-22-14-8-3-2-5-11(14)9-15-16(21)20-17(23-15)19-13-7-4-6-12(18)10-13/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,19,7,20,18,4,9,22,8,21,17,3,10,11,14,23,16,13,12,2,15/rA:23nCOCCCCCCCCCONCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5161 |
Area: | 534.23 |
Solvation: | -2.83963 |
Coulombic: | -38.0477 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 344.816 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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