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Chemical ID: 4846789
Chemical ID:
4846789
Name [?]:
N-(3-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C27H26FN3O4S/c1-3-35-23-6-4-5-21(15-23)29-26(33)24-16-25(32)31(17-18-7-9-19(28)10-8-18)27(36-24)30-20-11-13-22(34-2)14-12-20/h4-15,24H,3,16-17H2,1-2H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,27,2,6,7,5,31,35,32,34,21,25,22,24,9,14,29,30,33,20,8,23,4,13,15,11,18,36,10,19,17,16,12,26,3,28/E:(7,8)(9,10)(11,12)(13,14)/rA:36cCCOCCCCCCNCOCCCONCNCCCCCCOCSCCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s13s18;s17;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26FN3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3629 |
Area: | 729.344 |
Solvation: | -6.87072 |
Coulombic: | -60.52 |
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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