Chemical ID: 6277869

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)C(c3ccccc3)c4ccccc4)Br
Chemical ID:
6277869
Name [?]:
methyl 2-[6-bromo-2-(2,2-diphenylacetyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)C(c3ccccc3)c4ccccc4)Br
InChi [?]:
InChI=1/C24H19BrN2O3S/c1-30-21(28)15-27-19-13-12-18(25)14-20(19)31-24(27)26-23(29)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,22H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,28,21,23,27,29,20,24,26,30,9,8,11,5,19,25,10,7,12,3,18,16,14,31,15,6,4,17,2,13/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/rA:31nCOCOCNCCCCCCSCNCOCCCCCCCCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s18;s25;d26;s27;d28;d25s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H19BrN2O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.4592
Area:624.776
Solvation:-4.16016
Coulombic:-44.0611
Bond Count [?]
All:34
Single:22
Double:12
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:495.389
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.83
LogP (Chemaxon):6.88

Name Annotations

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Descriptor Annotations

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