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Chemical ID: 6277816
Chemical ID:
6277816
Name [?]:
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3)Br
InChi [?]:
InChI=1/C19H15BrN2O3S/c1-25-18(24)12-22-15-9-8-14(20)11-16(15)26-19(22)21-17(23)10-7-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,19,9,8,18,11,5,20,10,7,12,16,3,14,26,15,6,17,4,2,13/E:(3,4)(5,6)/rA:26nCOCOCNCCCCCCSCNCOCCCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51207 |
Area: | 531.403 |
Solvation: | -3.773 |
Coulombic: | -42.8774 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.62 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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