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Chemical ID: 6136658
Chemical ID:
6136658
Name [?]:
3-[2-(4-chlorophenyl)ethyl]-2-(3-chlorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)Cl)S2)CCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H21Cl2N3O2S/c26-18-11-9-17(10-12-18)13-14-30-23(31)16-22(24(32)28-20-6-2-1-3-7-20)33-25(30)29-21-8-4-5-19(27)15-21/h1-12,15,22H,13-14,16H2,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,28,32,29,31,26,25,22,11,27,30,21,4,17,10,12,8,15,33,23,7,16,14,13,9,24/E:(2,3)(6,7)(9,10)(11,12)/rA:33cCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s10s15;s14;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21Cl2N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0617 |
Area: | 707.941 |
Solvation: | -3.63682 |
Coulombic: | -45.0975 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 498.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.97 |
LogP (Chemaxon): | 6.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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