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Chemical ID: 7244647
Chemical ID:
7244647
Name [?]:
4-(chloromethyl)-2-(2,4-dimethoxyphenyl)-thiazole
SMILES [?]:
COc1ccc(c(c1)OC)c2nc(cs2)CCl
InChi [?]:
InChI=1/C12H12ClNO2S/c1-15-9-3-4-10(11(5-9)16-2)12-14-8(6-13)7-17-12/h3-5,7H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,4,5,8,16,14,13,3,6,7,11,17,12,2,9,15/rA:17nCOCCCCCCOCCNCCSCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s12;d13;s11s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12ClNO2S |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42367 |
Area: | 447.358 |
Solvation: | -3.76029 |
Coulombic: | -20.4479 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 269.748 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.75 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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