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Chemical ID: 5752254
Chemical ID:
5752254
Name [?]:
N-(6-ethoxy-3H-benzothiazol-2-ylidene)-4-isopropoxy-benzamide
SMILES [?]:
CCOc1ccc2c(c1)sc(=NC(=O)c3ccc(cc3)OC(C)C)[nH]2
InChi [?]:
InChI=1/C19H20N2O3S/c1-4-23-15-9-10-16-17(11-15)25-19(20-16)21-18(22)13-5-7-14(8-6-13)24-12(2)3/h5-12H,4H2,1-3H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,24,2,16,20,17,19,5,6,9,22,15,18,4,7,8,13,11,25,12,14,3,21,10/E:(2,3)(5,6)(7,8)/rA:25nCCOCCCCCCSCNCOCCCCCCOCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s22;s7s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6384 |
Area: | 579.333 |
Solvation: | -3.84489 |
Coulombic: | -44.0133 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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