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Chemical ID: 6135896
Chemical ID:
6135896
Name [?]:
2-(4-chlorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3ccc(cc3)Cl)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C25H22ClN3O3S/c1-32-21-13-7-17(8-14-21)16-29-23(30)15-22(24(31)27-19-5-3-2-4-6-19)33-25(29)28-20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,29,33,5,7,20,22,19,23,4,8,13,9,6,21,28,18,3,14,11,25,16,24,27,17,10,12,26,2,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33cCOCCCCCCCNCOCCSCNCCCCCCClCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s14;d25;s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22ClN3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2978 |
Area: | 692.265 |
Solvation: | -5.00881 |
Coulombic: | -50.9898 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 479.979 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.11 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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