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Chemical ID: 5433959
Chemical ID:
5433959
Name [?]:
4-propoxy-N-[5-(p-tolylmethyl)thiazol-2-yl]-benzamide
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3ccc(cc3)C
InChi [?]:
InChI=1/C21H22N2O2S/c1-3-12-25-18-10-8-17(9-11-18)20(24)23-21-22-14-19(26-21)13-16-6-4-15(2)5-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,2,22,24,21,25,7,9,6,10,3,19,16,23,20,8,5,17,11,14,15,13,12,4,18/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCOCCCCCCCONCNCCSCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3482 |
Area: | 616.518 |
Solvation: | -4.06472 |
Coulombic: | -35.6273 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.08 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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