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Chemical ID: 6136712
Chemical ID:
6136712
Name [?]:
2-(3-chlorophenyl)imino-4-oxo-N-phenyl-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C26H24ClN3O2S/c27-20-12-7-15-22(17-20)29-26-30(16-8-11-19-9-3-1-4-10-19)24(31)18-23(33-26)25(32)28-21-13-5-2-6-14-21/h1-7,9-10,12-15,17,23H,8,11,16,18H2,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,31,2,6,30,32,20,8,3,5,7,21,29,33,19,9,23,13,4,22,28,18,14,11,25,16,24,27,17,10,12,26,15/E:(3,4)(5,6)(9,10)(13,14)/rA:33cCCCCCCCCCNCOCCSCNCCCCCCClCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s14;d25;s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24ClN3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9453 |
Area: | 710.58 |
Solvation: | -3.81924 |
Coulombic: | -44.943 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.006 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.71 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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