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Chemical ID: 6854597
Chemical ID:
6854597
Name [?]:
3-(3-methoxy-4-pentoxy-phenyl)-N-(5-methyl-4-phenyl-thiazol-2-yl)-prop-2-enamide
SMILES [?]:
CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C25H28N2O3S/c1-4-5-9-16-30-21-14-12-19(17-22(21)29-3)13-15-23(28)26-25-27-24(18(2)31-25)20-10-7-6-8-11-20/h6-8,10-15,17H,4-5,9,16H2,1-3H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,25,14,2,3,29,28,30,4,27,31,9,15,8,16,5,11,23,10,26,7,12,17,22,20,19,21,18,13,6,24/E:(7,8)(10,11)/rA:31nCCCCCOCCCCCCOCCCCONCNCCSCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s22;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O3S |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5466 |
Area: | 697.514 |
Solvation: | -5.89123 |
Coulombic: | -43.7312 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 436.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.43 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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