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Chemical ID: 3862324
Chemical ID:
3862324
Name [?]:
N-butyl-N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-2-fluoro-benzamide
SMILES [?]:
CCCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C22H23FN2O3S/c1-4-5-12-25(21(26)16-8-6-7-9-18(16)23)22-24-19(14-29-22)17-13-15(27-2)10-11-20(17)28-3/h6-11,13-14H,4-5,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,2,3,25,26,24,27,14,15,4,12,9,13,23,11,28,8,16,21,6,29,7,5,22,19,17,10/rA:29nCCCCNCNCCSCCCCCCOCOCCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s16;s17;s13;s19;s5;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.3959 |
Area: | 624.639 |
Solvation: | -7.22008 |
Coulombic: | -40.1673 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.494 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.31 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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