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Chemical ID: 5870309
Chemical ID:
5870309
Name [?]:
N-[3-(2-acetamidothiazol-4-yl)phenyl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
CC(=O)Nc1nc(cs1)c2cccc(c2)NC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C21H21N3O5S/c1-12(25)22-21-24-16(11-30-21)13-6-5-7-15(8-13)23-20(26)14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,1-4H3,(H,23,26)(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,30,28,12,11,13,15,24,20,8,2,10,19,14,7,23,21,22,17,5,4,16,6,3,18,25,29,27,9/E:(2,3)(9,10)(17,18)(27,28)/rA:30nCCONCNCCSCCCCCCNCOCCCCCCOCOCOC/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s21;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92264 |
Area: | 652.135 |
Solvation: | -8.38074 |
Coulombic: | -66.4109 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.475 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.43 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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