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Chemical ID: 6135325
Chemical ID:
6135325
Name [?]:
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccccc4
InChi [?]:
InChI=1/C27H26FN3O3S/c1-2-34-23-14-12-21(13-15-23)29-26(33)24-18-25(32)31(17-16-19-6-4-3-5-7-19)27(35-24)30-22-10-8-20(28)9-11-22/h3-15,24H,2,16-18H2,1H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,2,33,32,34,31,35,22,24,21,25,6,8,5,9,29,28,14,30,23,7,20,4,13,15,11,18,26,10,19,17,16,12,3,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35cCCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s13s18;s17;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26FN3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9071 |
Area: | 708.632 |
Solvation: | -5.80873 |
Coulombic: | -53.9766 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 491.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.23 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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