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Chemical ID: 6135251
Chemical ID:
6135251
Name [?]:
N-(3-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccc(cc3)OC)C(=O)Nc4cccc(c4)OC
InChi [?]:
InChI=1/C28H29N3O5S/c1-34-22-11-7-19(8-12-22)15-16-31-26(32)18-25(27(33)29-21-5-4-6-24(17-21)36-3)37-28(31)30-20-9-13-23(35-2)14-10-20/h4-14,17,25H,15-16,18H2,1-3H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,26,37,32,31,33,5,7,20,24,4,8,21,23,9,10,35,14,6,19,30,3,22,34,15,12,27,17,29,18,11,13,28,2,25,36,16/E:(7,8)(9,10)(11,12)(13,14)/rA:37cCOCCCCCCCCNCOCCSCNCCCCCCOCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s14;s15;s11s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s15;d27;s27;s29;s30;d31;s32;d33;d30s34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O5S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6512 |
Area: | 747.486 |
Solvation: | -8.03595 |
Coulombic: | -63.1273 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 519.613 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.47 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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