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Chemical ID: 3855973
Chemical ID:
3855973
Name [?]:
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(4-methoxyphenyl)thiazol-2-yl]-acetamide
SMILES [?]:
COc1ccc(cc1)c2csc(n2)N(CCc3ccc(c(c3)OC)OC)C(=O)CCl
InChi [?]:
InChI=1/C22H23ClN2O4S/c1-27-17-7-5-16(6-8-17)18-14-30-22(24-18)25(21(26)13-23)11-10-15-4-9-19(28-2)20(12-15)29-3/h4-9,12,14H,10-11,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,18,5,7,4,8,19,16,15,22,29,10,17,6,3,9,20,21,27,12,30,13,14,28,2,25,23,11/E:(5,6)(7,8)/rA:30nCOCCCCCCCCSCNNCCCCCCCCOCOCCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s14;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43585 |
Area: | 675.004 |
Solvation: | -7.43925 |
Coulombic: | -44.484 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 446.948 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.84 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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