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Chemical ID: 6277605
Chemical ID:
6277605
Name [?]:
methyl 2-[2-(2,2-diphenylacetyl)iminobenzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccccc2sc1=NC(=O)C(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C24H20N2O3S/c1-29-21(27)16-26-19-14-8-9-15-20(19)30-24(26)25-23(28)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,28,21,23,27,29,9,10,20,24,26,30,8,11,5,19,25,7,12,3,18,16,14,15,6,4,17,2,13/E:(2,3)(4,5,6,7)(10,11,12,13)(17,18)/rA:30nCOCOCNCCCCCCSCNCOCCCCCCCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6523 |
Area: | 595.375 |
Solvation: | -4.23209 |
Coulombic: | -44.462 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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