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Chemical ID: 5533780
Chemical ID:
5533780
Name [?]:
N-(2,4-dimethylphenyl)-2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)I)S2)C
InChi [?]:
InChI=1/C20H20IN3O2S/c1-12-4-9-16(13(2)10-12)23-19(26)17-11-18(25)24(3)20(27-17)22-15-7-5-14(21)6-8-15/h4-10,17H,11H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,8,27,3,21,23,20,24,4,7,13,2,6,22,19,5,12,14,10,17,25,18,9,16,15,11,26/E:(5,6)(7,8)/rA:27cCCCCCCCCNCOCCCONCNCCCCCCISC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s12s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20IN3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0873 |
Area: | 617.161 |
Solvation: | -3.34176 |
Coulombic: | -42.1377 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 493.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.59 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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