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Chemical ID: 6273537
Chemical ID:
6273537
Name [?]:
3-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-benzamide
SMILES [?]:
CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)OCC)CCOCC
InChi [?]:
InChI=1/C24H30N2O4S/c1-4-7-14-30-19-10-8-9-18(16-19)23(27)25-24-26(13-15-28-5-2)21-12-11-20(29-6-3)17-22(21)31-24/h8-12,16-17H,4-7,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,26,2,30,25,3,8,9,7,19,18,27,4,28,11,21,10,6,20,17,22,12,15,14,16,13,29,24,5,23/rA:31nCCCCOCCCCCCCONCNCCCCCCSOCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s24;s25;s16;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2705 |
Area: | 699.702 |
Solvation: | -5.22204 |
Coulombic: | -48.1063 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.68 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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