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Chemical ID: 6272003
Chemical ID:
6272003
Name [?]:
N-[3-(2-ethoxyethyl)-6-methyl-benzothiazol-2-ylidene]-2-phenyl-acetamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)Cc3ccccc3)C
InChi [?]:
InChI=1/C20H22N2O2S/c1-3-24-12-11-22-17-10-9-15(2)13-18(17)25-20(22)21-19(23)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,22,21,23,20,24,9,8,5,4,11,18,10,19,7,12,16,14,15,6,17,3,13/E:(5,6)(7,8)/rA:25nCCOCCNCCCCCCSCNCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2424 |
Area: | 533.024 |
Solvation: | -3.0832 |
Coulombic: | -32.5855 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.467 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.33 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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