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Chemical ID: 4978373
Chemical ID:
4978373
Name [?]:
4-(3-ethyl-4-methoxy-phenyl)thiazole-2-carbaldehyde
SMILES [?]:
CCc1cc(ccc1OC)c2csc(n2)C=O
InChi [?]:
InChI=1/C13H13NO2S/c1-3-9-6-10(4-5-12(9)16-2)11-8-17-13(7-15)14-11/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,2,6,7,4,16,12,3,5,11,8,14,15,17,9,13/rA:17nCCCCCCCCOCCCSCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s5;d11;s12;s13;s11d14;s14;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28592 |
Area: | 435.772 |
Solvation: | -3.60839 |
Coulombic: | -21.1903 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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