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Chemical ID: 6267209
Chemical ID:
6267209
Name [?]:
N-(4-ethoxy-3-ethyl-benzothiazol-2-ylidene)-3-pentoxy-benzamide
SMILES [?]:
CCCCCOc1cccc(c1)C(=O)N=c2n(c3c(cccc3s2)OCC)CC
InChi [?]:
InChI=1/C23H28N2O3S/c1-4-7-8-15-28-18-12-9-11-17(16-18)22(26)24-23-25(5-2)21-19(27-6-3)13-10-14-20(21)29-23/h9-14,16H,4-8,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,2,28,26,3,4,9,21,10,8,20,22,5,12,11,7,19,23,18,13,16,15,17,14,25,6,24/rA:29nCCCCCOCCCCCCCONCNCCCCCCSOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s19;s25;s26;s17;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5213 |
Area: | 646.252 |
Solvation: | -3.63501 |
Coulombic: | -41.3848 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 412.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.44 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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