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Chemical ID: 6851706
Chemical ID:
6851706
Name [?]:
3-(4-benzyloxy-3-methoxy-phenyl)-N-[4-(2-ethoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCOc1ccccc1c2csc(n2)NC(=O)C=Cc3ccc(c(c3)OC)OCc4ccccc4
InChi [?]:
InChI=1/C28H26N2O4S/c1-3-33-24-12-8-7-11-22(24)23-19-35-28(29-23)30-27(31)16-14-20-13-15-25(26(17-20)32-2)34-18-21-9-5-4-6-10-21/h4-17,19H,3,18H2,1-2H3,(H,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,27,2,33,32,34,7,6,31,35,8,5,21,19,22,18,25,29,11,20,30,9,10,4,23,24,16,13,14,15,17,26,3,28,12/E:(5,6)(9,10)/rA:35nCCOCCCCCCCCSCNNCOCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s12;s10d13;s13;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O4S |
All Atoms: | 61 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4115 |
Area: | 739.353 |
Solvation: | -8.07228 |
Coulombic: | -49.9628 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.71 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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