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Chemical ID: 6877576
Chemical ID:
6877576
Name [?]:
3-(4-propoxyphenyl)-N-[4-(4-propoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)OCCC
InChi [?]:
InChI=1/C24H26N2O3S/c1-3-15-28-20-10-5-18(6-11-20)7-14-23(27)26-24-25-22(17-30-24)19-8-12-21(13-9-19)29-16-4-2/h5-14,17H,3-4,15-16H2,1-2H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,29,7,9,11,22,26,6,10,23,25,12,3,28,19,8,21,5,24,18,13,16,17,15,14,4,27,20/E:(5,6)(8,9)(10,11)(12,13)/rA:30nCCCOCCCCCCCCCONCNCCSCCCCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O3S |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0295 |
Area: | 685.492 |
Solvation: | -5.10776 |
Coulombic: | -43.4787 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 422.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 6.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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