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Chemical ID: 6272559
Chemical ID:
6272559
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2,4-dimethoxy-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3OC)OC)Br
InChi [?]:
InChI=1/C20H21BrN2O4S/c1-4-27-10-9-23-16-8-5-13(21)11-18(16)28-20(23)22-19(24)15-7-6-14(25-2)12-17(15)26-3/h5-8,11-12H,4,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,2,9,20,19,8,5,4,11,22,10,21,18,7,23,12,16,14,28,15,6,17,26,24,3,13/rA:28nCCOCCNCCCCCCSCNCOCCCCCCOCOCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s21;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24103 |
Area: | 597.474 |
Solvation: | -5.69583 |
Coulombic: | -45.4738 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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