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Chemical ID: 4721162
Chemical ID:
4721162
Name [?]:
1-[2-(3,4-dimethoxyphenyl)-4-methyl-thiazol-5-yl]ethanone
SMILES [?]:
Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)C
InChi [?]:
InChI=1/C14H15NO3S/c1-8-13(9(2)16)19-14(15-8)10-5-6-11(17-3)12(7-10)18-4/h5-7H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,16,14,8,9,12,2,17,7,10,11,3,5,6,18,15,13,4/rA:19nCCCSCNCCCCCCOCOCCOC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44191 |
Area: | 463.404 |
Solvation: | -5.14319 |
Coulombic: | -26.9097 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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