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Chemical ID: 7254751
Chemical ID:
7254751
Name [?]:
4-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-thiazole
SMILES [?]:
COc1cccc(c1)c2nc(cs2)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C18H17NO3S/c1-20-13-6-4-5-12(9-13)18-19-16(11-23-18)15-8-7-14(21-2)10-17(15)22-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,5,6,4,16,15,8,18,12,7,3,17,14,11,19,9,10,2,22,20,13/rA:23nCOCCCCCCCNCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3S |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.66736 |
Area: | 523.57 |
Solvation: | -5.42189 |
Coulombic: | -27.5451 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 327.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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