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Chemical ID: 6275328
Chemical ID:
6275328
Name [?]:
N-(3-allyl-6-ethoxy-benzothiazol-2-ylidene)-4-ethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)OCC)CC=C
InChi [?]:
InChI=1/C21H22N2O3S/c1-4-13-23-18-12-11-17(26-6-3)14-19(18)27-21(23)22-20(24)15-7-9-16(10-8-15)25-5-2/h4,7-12,14H,1,5-6,13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:27,1,24,26,2,23,6,8,5,9,17,16,25,19,7,4,18,15,20,10,13,12,14,11,3,22,21/E:(7,8)(9,10)/rA:27nCCOCCCCCCCONCNCCCCCCSOCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;s22;s23;s14;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9502 |
Area: | 601.217 |
Solvation: | -4.08024 |
Coulombic: | -40.8188 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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