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Chemical ID: 6135179
Chemical ID:
6135179
Name [?]:
3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H22ClN3O3S/c1-32-21-9-5-8-20(14-21)27-24(31)22-15-23(30)29(16-17-10-12-18(26)13-11-17)25(33-22)28-19-6-3-2-4-7-19/h2-14,22H,15-16H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,5,20,24,6,4,28,32,29,31,8,13,26,27,30,19,7,3,12,14,10,17,33,9,18,16,15,11,2,25/E:(3,4)(6,7)(10,11)(12,13)/rA:33cCOCCCCCCNCOCCCONCNCCCCCCSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s12s17;s16;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22ClN3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5006 |
Area: | 691.059 |
Solvation: | -4.77588 |
Coulombic: | -51.4504 |
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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