Chemical ID: 6277914

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)Cc3ccccc3)Br
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

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