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Chemical ID: 6284955
Chemical ID:
6284955
Name [?]:
3-pentoxy-N-(3,4,5-trimethylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
CCCCCOc1cccc(c1)C(=O)N=c2n(c3c(c(ccc3s2)C)C)C
InChi [?]:
InChI=1/C22H26N2O2S/c1-5-6-7-13-26-18-10-8-9-17(14-18)21(25)23-22-24(4)20-16(3)15(2)11-12-19(20)27-22/h8-12,14H,5-7,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,3,4,9,10,8,21,22,5,12,20,19,11,7,23,18,13,16,15,17,14,6,24/rA:27nCCCCCOCCCCCCCONCNCCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s20;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5579 |
Area: | 615.58 |
Solvation: | -2.8316 |
Coulombic: | -33.5585 |
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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