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Chemical ID: 6224544
Chemical ID:
6224544
Name [?]:
4-pentoxy-N-(3,4,6-trimethylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)N=c2n(c3c(cc(cc3s2)C)C)C
InChi [?]:
InChI=1/C22H26N2O2S/c1-5-6-7-12-26-18-10-8-17(9-11-18)21(25)23-22-24(4)20-16(3)13-15(2)14-19(20)27-22/h8-11,13-14H,5-7,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,3,4,9,11,8,12,5,20,22,21,19,10,7,23,18,13,16,15,17,14,6,24/E:(8,9)(10,11)/rA:27nCCCCCOCCCCCCCONCNCCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7621 |
Area: | 623.625 |
Solvation: | -2.82848 |
Coulombic: | -33.6025 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.34 |
LogP (Chemaxon): | 6.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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