Chemical ID: 6137117

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OC)S2)CCc4ccccc4F
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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