Chemical ID: 6135325

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccccc4
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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