Chemical ID: 4849339

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3F)S2)CCc4ccc(cc4)OC
Chemical ID:
4849339
Name [?]:
N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3F)S2)CCc4ccc(cc4)OC
InChi [?]:
InChI=1/C28H28FN3O4S/c1-3-36-22-14-10-20(11-15-22)30-27(34)25-18-26(33)32(17-16-19-8-12-21(35-2)13-9-19)28(37-25)31-24-7-5-4-6-23(24)29/h4-15,25H,3,16-18H2,1-2H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,37,2,23,22,24,21,31,35,6,8,32,34,5,9,29,28,14,30,7,33,4,25,20,13,15,11,18,26,10,19,17,16,12,36,3,27/E:(8,9)(10,11)(12,13)(14,15)/rA:37cCCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCCOC/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;s25;s13s18;s17;s28;s29;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28FN3O4S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.546
Area:743.06
Solvation:-7.0305
Coulombic:-61.188
Bond Count [?]
All:40
Single:28
Double:12
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:521.604
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.14
LogP (Chemaxon):5.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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