ChemDB: Chemical Search
Download
Chemical ID: 6277869
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|