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Chemical ID: 6136654
Chemical ID:
6136654
Name [?]:
3-benzyl-2-(3-chlorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)Cl)S2)Cc4ccccc4
InChi [?]:
InChI=1/C25H22ClN3O3S/c1-32-21-12-10-19(11-13-21)27-24(31)22-15-23(30)29(16-17-6-3-2-4-7-17)25(33-22)28-20-9-5-8-18(26)14-20/h2-14,22H,15-16H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,21,29,33,22,20,5,7,4,8,24,13,27,28,23,6,19,3,12,14,10,17,25,9,18,16,15,11,2,26/E:(3,4)(6,7)(10,11)(12,13)/rA:33cCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s12s17;s16;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: | 12.383 |
Area: | 692.545 |
Solvation: | -4.93065 |
Coulombic: | -50.9168 |
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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