Chemical ID: 5543285

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)Cc4ccc(cc4)OC
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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