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Chemical ID: 5543285
Chemical ID:
5543285
Name [?]:
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C27H26FN3O4S/c1-3-35-23-14-10-20(11-15-23)29-26(33)24-16-25(32)31(17-18-4-12-22(34-2)13-5-18)27(36-24)30-21-8-6-19(28)7-9-21/h4-15,24H,3,16-17H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,36,2,30,34,22,24,21,25,6,8,31,33,5,9,14,28,29,23,7,20,32,4,13,15,11,18,26,10,19,17,16,12,35,3,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:36cCCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCOC/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;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26FN3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1151 |
Area: | 728.172 |
Solvation: | -7.08924 |
Coulombic: | -60.0716 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.98 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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