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Chemical ID: 6269164
Chemical ID:
6269164
Name [?]:
4-dimethylamino-N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]-benzamide
SMILES [?]:
CN(C)c1ccc(cc1)C(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H19N3O3S/c1-23(2)15-6-3-13(4-7-15)19(24)22-20-21-16(12-27-20)14-5-8-17-18(11-14)26-10-9-25-17/h3-8,11-12H,9-10H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,19,5,9,20,26,25,23,16,7,18,4,15,21,22,10,13,14,12,2,11,27,24,17/E:(1,2)(3,4)(6,7)/rA:27nCNCCCCCCCCONCNCCSCCCCCCOCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.448 |
Area: | 597.142 |
Solvation: | -4.48051 |
Coulombic: | -49.9934 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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