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Chemical ID: 6137117
Chemical ID:
6137117
Name [?]:
3-[2-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)CCc4ccccc4F
InChi [?]:
InChI=1/C27H26FN3O4S/c1-34-21-11-7-19(8-12-21)29-26(33)24-17-25(32)31(16-15-18-5-3-4-6-23(18)28)27(36-24)30-20-9-13-22(35-2)14-10-20/h3-14,24H,15-17H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,26,32,33,31,34,5,7,20,24,4,8,21,23,29,28,13,30,6,19,3,22,35,12,14,10,17,36,9,18,16,15,11,2,25,27/E:(7,8)(9,10)(11,12)(13,14)/rA:36cCOCCCCCCNCOCCCONCNCCCCCCOCSCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s12s17;s16;s28;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26FN3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9749 |
Area: | 711.327 |
Solvation: | -6.80825 |
Coulombic: | -60.66 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 507.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.72 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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