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Chemical ID: 4509903
Chemical ID:
4509903
Name [?]:
2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-thiazole
SMILES [?]:
COc1ccc(cc1)c2csc(n2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H17NO3S/c1-20-14-7-4-12(5-8-14)15-11-23-18(19-15)13-6-9-16(21-2)17(10-13)22-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,5,7,15,4,8,16,19,10,6,14,3,9,17,18,12,13,2,22,20,11/E:(4,5)(7,8)/rA:23nCOCCCCCCCCSCNCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.4424 |
Area: | 537.425 |
Solvation: | -5.99322 |
Coulombic: | -28.2004 |
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: | 3.87 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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