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Chemical ID: 4153898
Chemical ID:
4153898
Name [?]:
4-(4-chlorophenoxy)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]-butanamide
SMILES [?]:
CCOc1ccc(cc1)c2csc(n2)NC(=O)CCCOc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H21ClN2O3S/c1-2-26-17-9-5-15(6-10-17)19-14-28-21(23-19)24-20(25)4-3-13-27-18-11-7-16(22)8-12-18/h5-12,14H,2-4,13H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,6,8,24,26,5,9,23,27,20,11,7,25,4,22,10,16,13,28,14,15,17,3,21,12/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCOCCCCCCCCSCNNCOCCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3472 |
Area: | 673.812 |
Solvation: | -5.49811 |
Coulombic: | -41.2298 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.922 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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