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Chemical ID: 6277914
Chemical ID:
6277914
Name [?]:
methyl 2-[6-bromo-2-(2-phenylacetyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)Cc3ccccc3)Br
InChi [?]:
InChI=1/C18H15BrN2O3S/c1-24-17(23)11-21-14-8-7-13(19)10-15(14)25-18(21)20-16(22)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,20,24,9,8,18,11,5,19,10,7,12,16,3,14,25,15,6,17,4,2,13/E:(3,4)(5,6)/rA:25nCOCOCNCCCCCCSCNCOCCCCCCCBr/rB:s1;s2;d3;s3;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: | C18H15BrN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26768 |
Area: | 532.131 |
Solvation: | -4.03561 |
Coulombic: | -41.342 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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