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Chemical ID: 6135423
Chemical ID:
6135423
Name [?]:
3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)CCNC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H23ClFN3O2S/c27-20-8-6-19(7-9-20)17-31-24(32)16-23(25(33)29-15-14-18-4-2-1-3-5-18)34-26(31)30-22-12-10-21(28)11-13-22/h1-13,23H,14-17H2,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,29,33,30,32,21,23,20,24,7,8,13,27,4,28,31,22,19,12,14,10,17,34,25,9,18,16,15,11,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:34cCCCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s12s17;s16;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23ClFN3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3342 |
Area: | 719.875 |
Solvation: | -4.66263 |
Coulombic: | -48.7725 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.997 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.65 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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