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Chemical ID: 6278848
Chemical ID:
6278848
Name [?]:
ethyl 2-(2-benzoylimino-6-methyl-benzothiazol-3-yl)acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccccc3)C
InChi [?]:
InChI=1/C19H18N2O3S/c1-3-24-17(22)12-21-15-10-9-13(2)11-16(15)25-19(21)20-18(23)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,22,21,23,20,24,10,9,12,6,11,19,8,13,4,17,15,16,7,5,18,3,14/E:(5,6)(7,8)/rA:25nCCOCOCNCCCCCCSCNCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4591 |
Area: | 544.616 |
Solvation: | -3.1563 |
Coulombic: | -44.2443 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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