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Chemical ID: 6279320
Chemical ID:
6279320
Name [?]:
ethyl 2-[2-(4-pentoxybenzoyl)iminobenzothiazol-3-yl]acetate
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)N=c2n(c3ccccc3s2)CC(=O)OCC
InChi [?]:
InChI=1/C23H26N2O4S/c1-3-5-8-15-29-18-13-11-17(12-14-18)22(27)24-23-25(16-21(26)28-4-2)19-9-6-7-10-20(19)30-23/h6-7,9-14H,3-5,8,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,29,3,20,21,4,19,22,9,11,8,12,5,25,10,7,18,23,26,13,16,15,17,27,14,28,6,24/E:(11,12)(13,14)/rA:30nCCCCCOCCCCCCCONCNCCCCCCSCCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s17;s25;d26;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1991 |
Area: | 664.619 |
Solvation: | -4.41638 |
Coulombic: | -51.7288 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.53 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.81 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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